Found 49 papers in cond-mat

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Direction of spontaneous processes in non-equilibrium systems with movable/permeable internal walls
Robert Ho{\l}yst, Pawe{\l} Jan \.Zuk, Anna Macio{\l}ek, Karol Makuch, Konrad Gi\.zy\'nski
arXiv:2404.05757v1 Announce Type: new Abstract: The second law of equilibrium thermodynamics explains the direction of spontaneous processes in a system after removing internal constraints. When the system only exchanges energy with the environment as heat, the second law states that spontaneous processes at constant temperature satisfy: $\textrm{d} U - \delta Q \leq 0$. Here, $\textrm{d} U$ is the infinitesimal change of the internal energy, and $\delta Q$ is the infinitesimal heat exchanged in the process. We will consider ideal gas, van der Waals gas, and a binary mixture of ideal gases in a heat flow. We will divide each system into two subsystems by a movable wall. We will show that the direction of the motion of the wall, after release, at constant boundary conditions is determined by the same inequality as in equilibrium thermodynamics. The only difference between equilibrium and non-equilibrium is the dependence of the net heat change, $\delta Q$, on the state parameters of the system. We will study the influence of the gravitational field. The inequality determining the direction of motion of the internal wall at constant boundary conditions is $\textrm{d} E - \delta Q - \delta W_p \leq 0$, where $\textrm{d} E$ is the change of the total energy (internal and gravitational), and $\delta W_p$ is the infinitesimal work performed by gravity. We will also consider a wall thick and permeable to gas particles and derive Archimedes' principle in the heat flow. Finally, we will study the ideal gas's Couette flow, where the direction of the motion of the internal wall follows from the inequality $\textrm{d} E - \delta Q - \delta W_s \leq 0$, with $\textrm{d} E$ being the infinitesimal change of the total energy (internal and kinetic) and $\delta W_s$ the infinitesimal work exchanged with the environment due to shear force. Ultimately, we will synthesize all these cases in a framework of the second law of non-equilibrium thermodynamics.

Kagome Hubbard model away from the strong coupling limit: Flat band localization and non Fermi liquid signatures
Shashikant Singh Kunwar, Madhuparna Karmakar
arXiv:2404.05787v1 Announce Type: new Abstract: Taking cue from the recent experimental realization of metallic phases in Kagome materials we report the low temperature signatures and thermal scales of Kagome metals and insulators, determined in the framework of the Kagome Hubbard model, using a non perturbative numerical approach. In contrast to the existing consensus we establish a flat band localized insulator in the weak coupling regime which crosses over to a non Fermi liquid (NFL) metal at intermediate coupling, followed by a first order metal-Mott insulator transition in the strong coupling regime. We provide the first accurate estimates of the thermal scales of this model and analyze the NFL phases in terms of resilient quasiparticles and short range magnetic correlations. With our unprecedented access to the low temperature phases and sufficiently large system sizes, we provide the essential benchmarks for the prospective experiments on the Kagome metal and insulators in terms of their thermodynamic, spectroscopic and transport signatures.

Spin high-harmonic generation through terahertz laser-driven phonons
Negin Moharrami Allafi, Michael H. Kolodrubetz, Marin Bukov, Vadim Oganesyan, Mohsen Yarmohammadi
arXiv:2404.05830v1 Announce Type: new Abstract: In the realm of open quantum systems, steady states and high-harmonic generation (HHG) existing far from equilibrium have become core pillars of ultrafast science. Most solid-state research explores charge HHG with limited investigations into spin degrees of freedom. In this study, we theoretically address spin HHG in the steady state resulting from the terahertz laser-driven spin-phonon coupling in a dissipative dimerized spin-1/2 chain. Instead of directly driving spins using time-dependent magnetic fields, we employ the magnetophononic mechanism, where the laser first drives the lattice, and then the excited lattice subsequently drives the spins. We investigate the role of various model parameters for optimizing HHG. Increasing the laser's amplitude amplifies spin HHG beyond the perturbative regime, enhancing both harmonic amplitudes and orders. We find that configuring the drive frequency far below the spin band yields the highest harmonic order. Additionally, we provide a theory matching the numerical results under weak spin-phonon coupling and propose an experimental procedure to probe the emission spectrum of spin HHG.

Unvortex Lattice and Topological Defects in Rigidly Rotating Multicomponent Superfluids
Roy Rabaglia, Ryan Barnett, Ari M. Turner
arXiv:2404.05857v1 Announce Type: new Abstract: By examining the characteristics of a rotating ferromagnetic spinor condensate through the perspective of large spin, we uncover a novel kind of topological point defect in the magnetization texture. These defects are predicted not by the conventional homotopy group analysis but by the Riemann-Hurwitz formula. The spin texture in the system is described by an equal-area mapping from the plane to the sphere of magnetization, forming a lattice of uniformly charged Skyrmions. This lattice carries doubly-quantized (winding number = 2) point defects arranged on the sphere in a tetrahedral configuration. The fluid is found to be rotating rigidly, except at the point defects where the vorticity vanishes. This vorticity structure contrasts with the well-known vortex lattice in scalar rotating superfluids, where vorticity concentrates exclusively within defect points, forming an unconventional "unvortex" lattice. Numerical results are presented, which are in agreement with the aforementioned predictions.

Seebeck Effect of Dirac Electrons in Organic Conductors under Hydrostatic Pressure Using a Tight-Binding Model Derived from First Principles
Yoshikazu Suzumura, Takao Tsumuraya, Masao Ogata
arXiv:2404.05914v1 Announce Type: new Abstract: The Seebeck coefficient is examined for two-dimensional Dirac electrons in the three-quarter filled organic conductor alpha-(BEDT-TTF)_2I_3 under hydrostatic pressure, where the Seebeck coefficient is proportional to the ratio of the thermoelectric conductivity to the electrical conductivity. We present an improved tight-binding model in two dimensions with transfer energies determined from first-principles density functional theory calculations with an experimentally determined crystal structure. The temperatutre dependence of the Seebeck coefficient is calculated by adding impurity and electron-phonon scatterings. Noting a zero-gap state due to the Dirac cone, which results in a competition from contributions between the conduction and valence bands, we show positive S_x and S_y at finite temperatures and analyze them in terms of spectral conductivity. The relevance of the calculated S_x (perpendicular to the molecular stacking axis) to the experiment is discussed.

Vacancy enhanced cation ordering enables >15% efficiency in Kesterite solar cells
Jinlin Wang, Licheng Lou, Kang Yin, Fanqi Meng, Xiao Xu, Menghan Jiao, Bowen Zhang, Jiangjian Shi, Huijue Wu, Yanhong Luo, Dongmei Li, Qingbo Meng
arXiv:2404.05974v1 Announce Type: new Abstract: Atomic disorder, a widespread problem in compound crystalline materials, is a imperative affecting the performance of multi-chalcogenide Cu2ZnSn(S, Se)4 (CZTSSe) photovoltaic device known for its low cost and environmental friendliness. Cu-Zn disorder is particularly abundantly present in CZTSSe due to its extraordinarily low formation energy, having induced high-concentration deep defects and severe charge loss, while its regulation remains challenging due to the contradiction between disorder-order phase transition thermodynamics and atom-interchange kinetics. Herein, through introducing more vacancies in the CZTSSe surface, we explored a vacancy-assisted strategy to reduce the atom-interchange barrier limit to facilitate the Cu-Zn ordering kinetic process. The improvement in the Cu-Zn order degree has significantly reduced the charge loss in the device and helped us realize 15.4% (certified at 14.9%) and 13.5% efficiency (certified at 13.3%) in 0.27 cm2 and 1.1 cm2-area CZTSSe solar cells, respectively, thus bringing substantial advancement for emerging inorganic thin-film photovoltaics.

Nonlinear Hall effect and scaling law in Sb-doped topological insulator MnBi4Te7
Shaoyu Wang, Xiubing Li, Heng Zhang, Bo Chen, Hangkai Xie, Congcong Li, Fucong Fei, Shuai Zhang, Fengqi Song
arXiv:2404.06005v1 Announce Type: new Abstract: Nonlinear Hall effect (NLHE), as a new member of Hall effect family, has been realized in many materials, attracting a great deal of attention. Here, we report the observation of NLHE in magnetic topological insulator Sb-doped MnBi4Te7 flakes. The NLHE generation efficiency can reach up to 0.06 V^-1, which is comparable to that observed in MnBi2Te4. Differently, the NLHE can survive up to 200 K, much larger than the magnetic transition temperature. We further study the scaling behavior of the NLHE with longitudinal conductivity. The linear relationship with opposite slope when temperature is below and above the magnetic transition temperature is uncovered. It reveals that the NLHE originates from skew scattering. Our work provides a platform to search NLHE with larger generation efficiency at higher temperatures.

Magnetic field control of continuous N\'eel vector rotation and N\'eel temperature in a van der Waals antiferromagnet
Zhuoliang Ni, Urban Seifert, Amanda V. Haglund, Nan Huang, David G. Mandrus, Leon Balents, Liang Wu
arXiv:2404.06010v1 Announce Type: new Abstract: In a collinear antiferromagnet, spins tend to cant towards the direction of an applied magnetic field, thereby decreasing the energy of the system. The canting angle becomes negligible when the magnetic field is small so that the induced anisotropic energy is substantially lower than the exchange energy. However, this tiny anisotropy can play a significant role when the intrinsic anisotropy of the antiferromagnet is small. In our work, we conduct direct imaging of the N\'eel vector in a two-dimensional easy-plane antiferromagnet, MnPSe$_3$, with negligible spin canting under an external in-plane magnetic field. The small inherent in-plane anisotropy allows for the continuous rotation of the N\'eel vector by ramping up the magnetic field in samples from the bulk to the monolayer. In monolayer samples, the applied magnetic field elevates the N\'eel temperature 10$\%$ at 5 tesla, as the combination of intrinsic and field-induced anisotropies set a critical temperature scale for fluctuations of the otherwise disordered N\'eel vector field. Our study illuminates the contribution of field-induced anisotropy in two dimensional magnets with in-plane anisotropy. We also demonstrate that the strain can tune the spin flop transition field strength by one order of magnitude.

Tailoring the energy landscape of a Bloch point singularity with curvature
Sandra Ruiz-Gomez, Claas Abert, Pamela Morales-Fern\'andez, Claudia Fernandez-Gonzalez, Sabri Koraltan, Lukas Danesi, Dieter Suess, Michael Foerster, Miguel \'Angel Nino, Anna Mandziak, Dorota Wilgocka-\'Sl\k{e}zak, Pawel Nita, Markus Koenig, Sebastian Seifert, Aurelio Hierro Rodr\'iguez, Amalio Fern\'andez-Pacheco, Claire Donnelly
arXiv:2404.06042v1 Announce Type: new Abstract: Topological defects, or singularities, play a key role in the statics and dynamics of complex systems. In magnetism, Bloch point singularities represent point defects that mediate the nucleation of textures such as skyrmions and hopfions. However, while the textures are typically stabilised in chiral magnets, the influence of chirality on the Bloch point singularities remains relatively unexplored. Here we harness advanced three-dimensional nanofabrication to explore the influence of chirality on Bloch point singularities by introducing curvature-induced symmetry breaking in a ferromagnetic nanowire. Combining X-ray magnetic microscopy with the application of in situ magnetic fields, we demonstrate that Bloch point singularity-containing domain walls are stabilised in straight regions of the sample, and determine that curvature can be used to tune the energy landscape of the Bloch points. Not only are we able to pattern pinning points but, by controlling the gradient of curvature, we define asymmetric potential wells to realise a robust Bloch point shift-register with non-reciprocal behaviour. These insights into the influence of symmetry and chirality on singularities offers a route to the controlled nucleation and propagation of topological textures, providing opportunities for logic and computing devices.

Telecom wavelength single-photon source based on InGaSb/AlGaSb quantum dot technology
Teemu Hakkarainen, Joonas Hilska, Arttu Hietalahti, Sanna Ranta, Markus Peil, Emmi Kantola, Abhiroop Chellu, Efsane Sen, Jussi-Pekka Penttinen, Mircea Guina
arXiv:2404.06083v1 Announce Type: new Abstract: Deterministic light sources capable of generating quantum states on-demand at wavelengths compatible with fiber optics and atmospheric transmission are essential for practical applications in quantum communication, photonic quantum computing, and quantum metrology. To this end, single-photon emission at 1500 nm is demonstrated from an InGaSb quantum dot (QD) grown by filling droplet-etched nanoholes for the first time. The QD was embedded in a device structure comprising an antimony-based high refractive index contrast back-reflector designed for cryogenic operation and a solid immersion lens for improved photon extraction. The longitudinal optical (LO) phonon assisted excitation of the QD ground state and quasi-resonant excitation of the QD excited state is realized with a novel compact wavelength-tunable power-stabilized semiconductor laser. These direct approaches to exciting a single QD unlock access to its excitonic fine structure. The neutral exciton-biexciton structure exhibits a negative binding energy of 1.4 meV (2.6 nm) and a fine structure splitting of 24.1+/-0.4 ueV. Furthermore, spectrally pure/isolated emission from a charged single exciton state with a single-photon purity of 95 % is achieved with LO phonon assisted two-color excitation. These results represent a major step forward for the use of the novel antimonide-based QD emitters as deterministic quantum light sources in complex quantum secure networks exploiting the wavelength compatibility with standard telecom fibers.

Hydrostatic pressure control of the spin-orbit proximity effect and spin relaxation in a phosphorene-WSe$_2$ heterostructure
Marko Milivojevi\'c, Marcin Kurpas, Maedeh Rassekh, Dominik Legut, Martin Gmitra
arXiv:2404.06097v1 Announce Type: new Abstract: Effective control of interlayer interactions is a key element in modifying the properties of van der Waals heterostructures and the next step toward their practical applications. Focusing on the phosphorene-WSe$_2$ heterostructure, we demonstrate, using first-principles calculations, how the spin-orbit coupling can be transferred from WSe$_2$, a strong spin-orbit coupling material, to phosphorene and further amplified by applying vertical pressure. We simulate external pressure by changing the interlayer distance between bilayer constituents and show that it is possible to tune the spin-orbit field of phosphorene holes in a controllable way. By fitting effective electronic states of the proposed Hamiltonian to the first principles data, we reveal that the spin-orbit coupling in phosphorene hole bands is enhanced more than two times for experimentally accessible pressures up to 17 kbar. Finally, we find that the pressure-enhanced spin-orbit coupling boosts the Dyakonov-Perel spin relaxation mechanism, reducing the spin lifetime of phosphorene holes by factor 4.

Ginzburg-Landau description for multicritical Yang-Lee models
M\'at\'e Lencs\'es, Alessio Miscioscia, Giuseppe Mussardo, G\'abor Tak\'acs
arXiv:2404.06100v1 Announce Type: new Abstract: We revisit and extend Fisher's argument for a Ginzburg-Landau description of multicritical Yang-Lee models in terms of a single boson Lagrangian with potential $\varphi^2 (i \varphi)^n$. We explicitly study the cases of $n=1,2$ by a Truncated Hamiltonian Approach based on the free massive boson perturbed by $\boldsymbol P\boldsymbol T$ symmetric deformations, providing clear evidence of the spontaneous breaking of $\boldsymbol P \boldsymbol T$ symmetry. For $n=1$, the symmetric and the broken phases are separated by the critical point corresponding to the minimal model $\mathcal M(2,5)$, while for $n=2$, they are separated by a critical manifold corresponding to the minimal model $\mathcal M(2,5)$ with $\mathcal M(2,7)$ on its boundary. Our numerical analysis strongly supports our Ginzburg-Landau descriptions for multicritical Yang-Lee models.

Probing the Berezinskii-Kosterlitz-Thouless vortex unbinding transition in two-dimensional superconductors using local noise magnetometry
Jonathan B. Curtis, Nikola Maksimovic, Nicholas R. Poniatowski, Amir Yacoby, Bertrand Halperin, Prineha Narang, Eugene Demler
arXiv:2404.06147v1 Announce Type: new Abstract: The melting of quasi-long-range superconductivity in two spatial dimensions occurs through the proliferation and unbinding of vortex-antivortex pairs -- a phenomenon known as the Berezinskii-Kosterlitz-Thouless (BKT) transition. Although signatures of this transition have been observed in bulk measurements, these experiments are often complicated, ambiguous, and unable to resolve the rich physics of the vortex unbinding transition. Here we show that local noise magnetometry is a sensitive, noninvasive probe that can provide direct information about the scale-dependent vortex dynamics. In particular, by resolving the distance and temperature dependence of the magnetic noise, it may be possible to experimentally study the renormalization group flow equations of the vortex gas and track the onset of vortex unbinding in situ. Specifically, we predict i) a nonmonotonic dependence of the noise on temperature and ii) the local noise is almost independent of the sample-probe distance at the BKT transition. We also show that noise magnetometry can distinguish Gaussian superconducting order-parameter fluctuations from topological vortex fluctuations and can detect the emergence of unbound vortices. The weak distance dependence at the BKT transition can also be used to distinguish it from quasiparticle background noise. Our predictions may be within experimental reach for a number of unconventional superconductors.

Higher order topological defects in a moir\'e lattice
Eugenio Gambari, Sebastian Meyer, Sacha Guesne, Pascal David, Fran\c{c}cois Debontridder, Laurent Limot, Fabrice Scheurer, Christophe Brun, Bertrand Dup\'e, Tristan Cren, Marie Herv\'e
arXiv:2404.06176v1 Announce Type: new Abstract: Topological defects are ubiquitous, they manifest in a wide variety of systems such as liquid crystals, magnets or superconductors. The recent quest for nonabelian anyons in condensed matter physics stimulates the interest for topological defects since they can be hosted in vortices in quantum magnets or topological superconductors. In addition to these vortex defects, in this study we propose to investigate edge dislocations in 2D magnets as new building blocks for topological physics since they can be described as vortices in the structural phase field. Here we demonstrate the existence of higher order topological dislocations within the higher order moir\'e pattern of the van der Waals 2D magnet CrCl3 deposited on Au(111). Surprizingly, these higher order dislocations arise from ordinary simple edge dislocations in the atomic lattice of CrCl3. We provide a theoretical framework explaining the higher order dislocations as vortex with a winding Chern number of 2. We expect that these original defects could stabilize some anyons either in a 2D quantum magnet or within a 2D superconductor coupled to it.

Straight to zigzag transition of foam pseudo Plateau borders on textured surfaces
Alexis Commereuc, Sandrine Mariot, Emmanuelle Rio, Fran\c{c}ois Boulogne
arXiv:2404.06208v1 Announce Type: new Abstract: The structure of liquid foams follows simple geometric rules formulated by Plateau 150 years ago. By placing such foam on a microtextured hydrophilic surface, we show that the bubble footprint exhibits a morphological transition. This transition concerns the liquid channels, also called pseudo Plateau borders, which are straight between vertices on a smooth surface. We demonstrate experimentally that for a sufficiently large roughness size compared to the width of the liquid channels, the footprint adopts a zigzag shape. This transition is associated with the absence of a wetting film between the pillars caused by capillary suction of the foam, observed by confocal microscopy. We rationalize the number of zigzag segments by a geometric distribution describing the observations made with the footprint perimeter and the mesh size of the asperities.

Quantifying the U $5f$ covalence and degree of localization in U intermetallics
Andrea Marino, Denise S. Christovam, Daisuke Takegami, Johannes Falke, Miguel M. F. Carvalho, Takaki Okauchi, Chung-Fu Chang, Simone G. Altendorf, Andrea Amorese, Martin Sundermann, Andrei Gloskovskii, Hlynur Gretarsson, Bernhard Keimer, Alexandr V. Andreev, Ladislav Havela, Andreas Leithe-Jasper, Andrea Severing, Jan Kunes, Liu Hao Tjeng, Atsushi Hariki
arXiv:2404.06266v1 Announce Type: new Abstract: A procedure for quantifying the U $5f$ electrons' covalence and degree of localization in U intermetallic compounds is presented. To this end, bulk sensitive hard and soft x-ray photoelectron spectroscopy were utilized in combination with density-functional theory (DFT) plus dynamical mean-field theory (DMFT) calculations. The energy dependence of the photoionization cross-sections allows the disentanglement of the U\,$5f$ contribution to the valence band from the various other atomic subshells so that the computational parameters in the DFT\,+\,DMFT can be reliably determined. Applying this method to UGa$_2$ and UB$_2$ as model compounds from opposite ends of the (de)localization range, we have achieved excellent simulations of the valence band and core-level spectra. The width in the distribution of atomic U\,$5f$ configurations contributing to the ground state, as obtained from the calculations, quantifies the correlated nature and degree of localization of the U\,5$f$. The findings permit answering the longstanding question why different spectroscopic techniques give seemingly different numbers for the U 5$f$ valence in intermetallic U compounds.

Hierarchy of Exchange-Correlation Functionals in Computing Lattice Thermal Conductivities of Rocksalt and Zincblende Semiconductors
Jiacheng Wei, Zhonghao Xia, Yi Xia, Jiangang He
arXiv:2404.06346v1 Announce Type: new Abstract: Lattice thermal conductivity ($\kappa_{\rm L}$) is a crucial characteristic of crystalline solids with significant implications for practical applications. While the higher order of anharmonicity of phonon gas model is commonly used for explaining extraordinary heat transfer behaviors in crystals, the impact of exchange-correlation (XC) functionals in DFT on describing anharmonicity has been largely overlooked. Most XC functionals in solids focus on ground state properties that mainly involve the harmonic approximation, neglecting temperature effects, and their reliability in studying anharmonic properties remains insufficiently explored. In this study, we systematically investigate the room-temperature $\kappa_{\rm L}$ of 16 binary compounds with rocksalt and zincblende structures using 8 XC functionals such as LDA, PBE, PBEsol, optB86b, revTPSS, SCAN, rSCAN, r$^2$SCAN in combination with three perturbation orders, including phonon within harmonic approximation (HA) plus three-phonon scattering (HA+3ph), phonon calculated using self-consistent phonon theory (SCPH) plus three-phonon scattering (SCPH+3ph), and SCPH phonon plus three- and four-phonon scattering (SCPH+3,4ph). Our results show that the XC functional exhibits strong entanglement with perturbation order and the mean relative absolute error (MRAE) of the computed $\kappa_{\rm L}$ is strongly influenced by both the XC functional and perturbation order, leading to error cancellation or amplification. The minimal (maximal) MRAE is achieved with revTPSS (rSCAN) at the HA+3ph level, SCAN (r$^2$SCAN) at the SCPH+3ph level, and PBEsol (rSCAN) at the SCPH+3,4ph level. Among these functionals, PBEsol exhibits the highest accuracy at the highest perturbation order. The SCAN-related functionals demonstrate moderate accuracy but are suffer from numerical instability and high computational costs.

Magnon transmission across $\nu=1|-1|1$ mono-layer graphene junction as a probe of electronic structure
Suman Jyoti De, Sumathi Rao, Ganpathy Murthy
arXiv:2404.06355v1 Announce Type: new Abstract: We study magnon transmission across gate-controlled junctions in the $n=0$ manifold of Landau levels in monolayer graphene, allowing for both spin and valley Zeeman fields. We show that by tuning the external perpendicular magnetic field, the phase in the intermediate region of a $1|\nu_m|1$ sandwich geometry can be changed, due to which the magnon transmission can be switched between fully transmitting and fully blocked. Our analysis, along with the experimental measurements, can be used to determine the anisotropic couplings in the sample.

Deep-Learning Database of Density Functional Theory Hamiltonians for Twisted Materials
Ting Bao, Runzhang Xu, He Li, Xiaoxun Gong, Zechen Tang, Jingheng Fu, Wenhui Duan, Yong Xu
arXiv:2404.06449v1 Announce Type: new Abstract: Moir\'e-twisted materials have garnered significant research interest due to their distinctive properties and intriguing physics. However, conducting first-principles studies on such materials faces challenges, notably the formidable computational cost associated with simulating ultra-large twisted structures. This obstacle impedes the construction of a twisted materials database crucial for datadriven materials discovery. Here, by using high-throughput calculations and state-of-the-art neural network methods, we construct a Deep-learning Database of density functional theory (DFT) Hamiltonians for Twisted materials named DDHT. The DDHT database comprises trained neural-network models of over a hundred homo-bilayer and hetero-bilayer moir\'e-twisted materials. These models enable accurate prediction of the DFT Hamiltonian for these materials across arbitrary twist angles, with an averaged mean absolute error of approximately 1.0 meV or lower. The database facilitates the exploration of flat bands and correlated materials platforms within ultra-large twisted structures.

Laue Indexing with Optimal Transport
Tomasz Kacprzak, Stavros Samothrakitis, Camilla Buhl Larsen, Jarom\'ir Kope\v{c}ek, Markus Strobl, Efthymios Polatidis, Guillaume Obozinski
arXiv:2404.06478v1 Announce Type: new Abstract: Laue tomography experiments retrieve the positions and orientations of crystal grains in a polycrystalline samples from diffraction patterns recorded at multiple viewing angles. The use of a broad wavelength spectrum beam can greatly reduce the experimental time, but poses a difficult challenge for the indexing of diffraction peaks in polycrystalline samples; the information about the wavelength of these Bragg peaks is absent and the diffraction patterns from multiple grains are superimposed. To date, no algorithms exist capable of indexing samples with more than about 500 grains efficiently. To address this need we present a novel method: Laue indexing with Optimal Transport (LaueOT). We create a probabilistic description of the multi-grain indexing problem and propose a solution based on Sinkhorn Expectation-Maximization method, which allows to efficiently find the maximum of the likelihood thanks to the assignments being calculated using Optimal Transport. This is a non-convex optimization problem, where the orientations and positions of grains are optimized simultaneously with grain-to-spot assignments, while robustly handling the outliers. The selection of initial prototype grains to consider in the optimization problem are also calculated within the Optimal Transport framework. LaueOT can rapidly and effectively index up to 1000 grains on a single large memory GPU within less than 30 minutes. We demonstrate the performance of LaueOT on simulations with variable numbers of grains, spot position measurement noise levels, and outlier fractions. The algorithm recovers the correct number of grains even for high noise levels and up to 70% outliers in our experiments. We compare the results of indexing with LaueOT to existing algorithms both on synthetic and real neutron diffraction data from well-characterized samples.

Existence of Mexican-hat dispersion and symmetry group of a layer
Vladimir Damljanovic
arXiv:2404.06494v1 Announce Type: new Abstract: Increased interest in physics of graphene and other two-dimensional materials boosted investigations of band structure near nodal points and lines. In contrast, group theoretical explanation of simple bands (that do not touch other bands), is sporadically present in the literature. This paper presents electronic dispersions up to forth order in momentum, near Brillouin zone (BZ) high symmetry points of all eighty layer groups. The method applies to non magnetic materials both with or without spin-orbit coupling. Particular attention is devoted to Mexican-hat dispersion, showing that it can appear only at BZ center of hexagonal layer groups. Presented symmetry adapted Taylor expansion of bands can be used to fit ab-initio or experimental band structures, or for analytical calculation of crystal properties. The results presented here might serve also as a guiding tool for design of new two-dimensional materials.

Constraints on the Dirac spectrum from chiral symmetry restoration
Matteo Giordano
arXiv:2404.03546v1 Announce Type: cross Abstract: I derive constraints on the Dirac spectrum in the chirally symmetric phase of a gauge theory with two massless fermion flavors. Using only general properties of correlation functions of scalar and pseudoscalar bilinears, I prove that in the chiral limit of vanishing quark mass $m$ all the corresponding susceptibilities must be power series in $m^2$ with finite coefficients, from which spectral constraints follow. I then use them to show that effective breaking of the anomalous $\mathrm{U}(1)_A$ symmetry is allowed in the $\mathrm{SU}(2)_A$ symmetric phase in the chiral limit, and leads to distinctive spectral features: (i) the spectral density must develop a singular $m^4/\lambda$ peak as $m\to 0$, (ii) the two-point eigenvalue correlator of near-zero modes must be singular, and (iii) near-zero modes cannot be localized. Moreover, in the symmetric phase the topological charge distribution must be indistinguishable from that of an ideal gas of instantons and anti-instantons of vanishing density, to leading order in the fermion mass.

Defect Fusion and Casimir Energy in Higher Dimensions
Oleksandr Diatlyk, Himanshu Khanchandani, Fedor K. Popov, Yifan Wang
arXiv:2404.05815v1 Announce Type: cross Abstract: We study the operator algebra of extended conformal defects in more than two spacetime dimensions. Such algebra structure encodes the combined effect of multiple impurities on physical observables at long distances as well as the interactions among the impurities. These features are formalized by a fusion product which we define for a pair of defects, after isolating divergences that capture the effective potential between the defects, which generalizes the usual Casimir energy. We discuss general properties of the corresponding fusion algebra and contrast with the more familiar cases that involve topological defects. We also describe the relation to a different defect setup in the shape of a wedge. We provide explicit examples to illustrate these properties using line defects and interfaces in the Wilson-Fisher CFT and the Gross-Neveu(-Yukawa) CFT and determine the defect fusion data thereof.

Instability of quadratic band degeneracies and the emergence of Dirac points
Jonah Chaban, Michael I. Weinstein
arXiv:2404.05886v1 Announce Type: cross Abstract: Consider the Schr\"{o}dinger operator $H = -\Delta + V$, where the potential $V$ is $\mathbb{Z}^2$-periodic and invariant under spatial inversion, complex conjugation, and $\pi/2$ rotation. We show that, under typical small linear deformations of $V$, the quadratic band degeneracy points, occurring over the high-symmetry quasimomentum ${\bf M}$ (see [24, 25]) each split into two separated degeneracies over perturbed quasimomenta ${\bf D}^+$ and ${\bf D}^-$, and that these degeneracies are Dirac points. The local character of the degenerate dispersion surfaces about the emergent Dirac points are tilted, elliptical cones. Correspondingly, the dynamics of wavepackets spectrally localized near either ${\bf D}^+$ or ${\bf D}^-$ are governed by a system of Dirac equations with an advection term. Generalizations are discussed.

Quantum computing topological invariants of two-dimensional quantum matter
Marcel Niedermeier, Marc Nairn, Christian Flindt, Jose L. Lado
arXiv:2404.06048v1 Announce Type: cross Abstract: Quantum algorithms provide a potential strategy for solving computational problems that are intractable by classical means. Computing the topological invariants of topological matter is one central problem in research on quantum materials, and a variety of numerical approaches for this purpose have been developed. However, the complexity of quantum many-body Hamiltonians makes calculations of topological invariants challenging for interacting systems. Here, we present two quantum circuits for calculating Chern numbers of two-dimensional quantum matter on quantum computers. Both circuits combine a gate-based adiabatic time-evolution over the discretized Brillouin zone with particular phase estimation techniques. The first algorithm uses many qubits, and we analyze it using a tensor-network simulator of quantum circuits. The second circuit uses fewer circuits, and we implement it experimentally on a quantum computer based on superconducting qubits. Our results establish a method for computing topological invariants with quantum circuits, taking a step towards characterizing interacting topological quantum matter using quantum computers.

Turbulent cascade arrests and the formation of intermediate-scale condensates
Kolluru Venkata Kiran, Dario Vincenzi, Rahul Pandit
arXiv:2404.06169v1 Announce Type: cross Abstract: Energy cascades lie at the heart of the dynamics of turbulent flows. In a recent study of turbulence in fluids with odd-viscosity [de Wit \textit{et al.}, Nature \textbf{627}, 515 (2024)], the two-dimensionalization of the flow at small scales leads to the arrest of the energy cascade and selection of an intermediate scale, between the forcing and the viscous scales. To investigate the generality of this phenomenon, we study a shell model that is carefully constructed to have three-dimensional turbulent dynamics at small wavenumbers and two-dimensional turbulent dynamics at large wavenumbers. The large scale separation that we can achieve in our shell model allows us to examine clearly the interplay between these dynamics, which leads to an arrest of the energy cascade at a transitional wavenumber and an associated accumulation of energy at the same scale. Such pile-up of energy around the transitional wavenumber is reminiscent of the formation of condensates in two-dimensional turbulence, \textit{but, in contrast, it occurs at intermediate wavenumbers instead of the smallest wavenumber

The Gravitational Chiral Anomaly at Finite Temperature and Density
Claudio Corian\`o, Mario Cret\`i, Stefano Lionetti, Riccardo Tommasi
arXiv:2404.06272v1 Announce Type: cross Abstract: We investigate the gravitational anomaly vertex $\langle TTJ_5\rangle$ (graviton - graviton - axial current) under conditions of finite density and temperature. Through a direct analysis of perturbative contributions, we demonstrate that neither finite temperature nor finite fermion density affects the gravitational chiral anomaly. These results find application in several contexts, from topological materials to the early universe plasma. They affect the decay of any axion or axion-like particle into gravitational waves, in very dense and hot environments.

Disentangling transitions in topological order induced by boundary decoherence
Tsung-Cheng Lu
arXiv:2404.06514v1 Announce Type: cross Abstract: We study the entanglement structure of topological orders subject to decoherence on the bipartition boundary. Focusing on the toric codes in $d$ space dimensions for $d=2,3,4$, we explore whether the boundary decoherence may be able to induce a disentangling transition, characterized by the destruction of mixed-state long-range entanglement across the bipartition, measured by topological entanglement negativity. A key insight of our approach is the connection between the negativity spectrum of the decohered mixed states and emergent symmetry-protected topological orders under certain symmetry-preserving perturbation localized on the bipartition boundary. This insight allows us to analytically derive the exact results of entanglement negativity without using a replica trick.

Strange Correlation Function for Average Symmetry-Protected Topological Phases
Jian-Hao Zhang, Yang Qi, Zhen Bi
arXiv:2210.17485v2 Announce Type: replace Abstract: Average symmetry-protected topological (ASPT) phase is a generalization of symmetry-protected topological phases to disordered systems or open quantum systems. We devise a "strange correlator" in one and two dimensions to detect nontrivial ASPT states. We demonstrate that for a nontrivial ASPT phase this strange correlator exhibits long-range or power-law behavior. We explore the connection between the strange correlators and correlation functions in two-dimensional loop models with quantum corrections, leading to the exact scaling exponents of the strange correlators.

Demonstrating the wormhole mechanism of the entanglement spectrum via a perturbed boundary
Zenan Liu, Rui-Zhen Huang, Zheng Yan, Dao-Xin Yao
arXiv:2303.00772v3 Announce Type: replace Abstract: The Li-Haldane conjecture is one of the most famous conjectures in physics and opens a new research area in the quantum entanglement and topological phase. Although a lot of theoretical and numerical works have confirmed the conjecture in topological states with bulk-boundary correspondence, the cases with gapped boundary and the systems in high dimension are widely unknown. What is the valid scope of the Li-Haldane conjecture? Via the newly developed quantum Monte Carlo scheme, we are now able to extract the large-scale entanglement spectrum (ES) and study its relation with the edge energy spectrum generally. Taking the two-dimensional Affleck-Kennedy-Lieb-Tasaki model with a tunable boundary on the square-octagon lattice as an example, we find several counterexamples which cannot be explained by the Li-Haldane conjecture; e.g., the low-lying entanglement spectrum does not always show similar behaviors as the energy spectrum on the virtual boundary, and sometimes the ES resembles the energy spectrum of the edge even if it is gapped. Finally, we demonstrate that the newly proposed wormhole mechanism on the path integral of a reduced density matrix is the formation principle of the general ES. We find that the Li-Haldane conjecture is a particular case in some limit of the wormhole picture while all the examples of the conjecture we have studied can totally be explained within the wormhole mechanism framework. Our results provide important evidence for demonstrating that the wormhole mechanism is the fundamental principle to explain the ES.

Spin-orbit coupling induced Van Hove singularity in proximity to a Lifshitz transition in Sr$_4$Ru$_3$O$_{10}$
Carolina A. Marques, Philip A. E. Murgatroyd, Rosalba Fittipaldi, Weronika Osmolska, Brendan Edwards, Izidor Benedi\v{c}i\v{c}, Gesa-R. Siemann, Luke C. Rhodes, Sebastian Buchberger, Masahiro Naritsuka, Edgar Abarca-Morales, Daniel Halliday, Craig Polley, Mats Leandersson, Masafumi Horio, Johan Chang, Raja Arumugam, Mariateresa Lettieri, Veronica Granata, Antonio Vecchione, Phil D. C. King, Peter Wahl
arXiv:2303.05587v3 Announce Type: replace Abstract: Van Hove singularities (VHss) in the vicinity of the Fermi energy often play a dramatic role in the physics of strongly correlated electron materials. The divergence of the density of states generated by VHss can trigger the emergence of new phases such as superconductivity, ferromagnetism, metamagnetism, and density wave orders. A detailed understanding of the electronic structure of these VHss is therefore essential for an accurate description of such instabilities. Here, we study the low-energy electronic structure of the trilayer strontium ruthenate Sr$_4$Ru$_3$O$_{10}$, identifying a rich hierarchy of VHss using angle-resolved photoemission spectroscopy and millikelvin scanning tunneling microscopy. Comparison of $k$-resolved electron spectroscopy and quasiparticle interference allows us to determine the structure of the VHss and demonstrate the crucial role of spin-orbit coupling in shaping them. We use this to develop a minimal model from which we identify a new mechanism for driving a field-induced Lifshitz transition in ferromagnetic metals.

Identifying Constitutive Parameters for Complex Hyperelastic Materials using Physics-Informed Neural Networks
Siyuan Song, Hanxun Jin
arXiv:2308.15640v3 Announce Type: replace Abstract: Identifying constitutive parameters in engineering and biological materials, particularly those with intricate geometries and mechanical behaviors, remains a longstanding challenge. The recent advent of Physics-Informed Neural Networks (PINNs) offers promising solutions, but current frameworks are often limited to basic constitutive laws and encounter practical constraints when combined with experimental data. In this paper, we introduce a robust PINN-based framework designed to identify material parameters for soft materials, specifically those exhibiting complex constitutive behaviors, under large deformation in plane stress conditions. Distinctively, our model emphasizes training PINNs with multi-modal synthetic experimental datasets consisting of full-field deformation and loading history, ensuring algorithm robustness even with noisy data. Our results reveal that the PINNs framework can accurately identify constitutive parameters of the incompressible Arruda-Boyce model for samples with intricate geometries, maintaining an error below 5%, even with an experimental noise level of 5%. We believe our framework provides a robust modulus identification approach for complex solids, especially for those with geometrical and constitutive complexity.

Bound states and local topological phase diagram of classical impurity spins coupled to a Chern insulator
Simon Michel, Axel F\"unfhaus, Robin Quade, Roser Valent\'i, Michael Potthoff
arXiv:2310.14097v2 Announce Type: replace Abstract: The existence of bound states induced by local impurities coupled to an insulating host depends decisively on the global topological properties of the host's electronic structure. In this context, we consider magnetic impurities modelled as classical unit-length spins that are exchange-coupled to the spinful Haldane model on the honeycomb lattice. We investigate the spectral flow of bound states with the coupling strength $J$ in both the topologically trivial and Chern-insulating phases. In addition to conventional $k$-space topology, an additional, spatially local topological feature is available, based on the space of impurity-spin configurations forming, in case of $R$ impurities, an $R$-fold direct product of two-dimensional spheres. Global $k$-space and local $S$-space topology are represented by different topological invariants, the first ($k$-space) Chern number and the $R$-th ($S$-space) spin-Chern number. We demonstrate that there is a local $S$-space topological transition as a function of $J$ associated with a change in the spin Chern number and work out the implications of this for the $J$-dependent local electronic structure close to the impurities and, in particular, for in-gap bound states. The critical exchange couplings' dependence on the parameters of the Haldane model, and thus on the $k$-space topological state, is obtained numerically to construct local topological phase diagrams for systems with $R=1$ and $R=2$ impurity spins.

Correlated volumes for extended wavefunctions on a random-regular graph
Manuel Pino, Jose E. Roman
arXiv:2311.07690v2 Announce Type: replace Abstract: We analyze the ergodic properties of a metallic wavefunction for the Anderson model in a disordered random-regular graph with branching number $k=2.$ A few q-moments $I_q$ associated with the zero energy eigenvector are numerically computed up to sizes $N=4\times 10^6.$ We extract their corresponding fractal dimensions $D_q$ in the thermodynamic limit together with correlated volumes $N_q$ that control finite-size effects. At intermediate values of disorder $W,$ we obtain ergodicity $D_q=1$ for $q=1,2$ and correlation volumes that increase fast upon approaching the Anderson transition $\log(\log(N_q))\sim W.$ We then focus on the extraction of the volume $N_0$ associated with the typical value of the wavefunction $e^{<\log|\psi|^2>},$ which follows a similar tendency as the ones for $N_1$ or $N_2.$ Its value at intermediate disorders is close, but smaller, to the so-called ergodic volume previously found via the super-symmetric formalism and belief propagator algorithms. None of the computed correlated volumes shows a tendency to diverge up to disorders $W\approx 15$, specifically none with exponent $\nu=1/2$. Deeper in the metal, we characterize the crossover to system sizes much smaller than the first correlated volume $N_1\gg N.$ Once this crossover has taken place, we obtain evidence of a scaling in which the derivative of the first fractal dimension $D_1$ behaves critically with an exponent $\nu=1.$

Andreev bound states in Josephson junctions of semi-Dirac semimetals
Ipsita Mandal
arXiv:2401.00506v2 Announce Type: replace Abstract: We consider a Josephson junction built with the two-dimensional semi-Dirac semimetal, which features a hybrid of linear and quadratic dispersion around a nodal point. We model the weak link between the two superconducting regions by a Dirac delta potential because it mimics the thin-barrier-limit of a superconductor-barrier-superconductor configuration. Assuming a homogeneous pairing in each region, we set up the BdG formalism for electronlike and holelike quasiparticles propagating along the quadratic-in-momentum dispersion direction. This allows us to compute the discrete bound-state energy spectrum $\varepsilon $ of the subgap Andreev states localized at the junction. In contrast with the Josephson effect investigated for propagation along linearly dispersing directions, we find a pair of doubly degenerate Andreev bound states. Using the dependence of $\varepsilon $ on the superconducting phase difference $\phi$, we compute the variation of Josephson current as a function of $\phi$.

Critical Casimir effect in a disordered $O(2)$-symmetric model
G. O. Heymans, N. F. Svaiter, B. F. Svaiter, G. Krein
arXiv:2402.01588v2 Announce Type: replace Abstract: Critical Casimir effect appears when critical fluctuations of an order parameter interact with classical boundaries. We investigate this effect in the setting of a Landau-Ginzburg model with continuous symmetry in the presence of quenched disorder. The quenched free energy is written as an asymptotic series of moments of the models partition function. Our main result is that, in the presence of a strong disorder, Goldstone modes of the system contribute either with an attractive or with a repulsive force. This result was obtained using the distributional zeta-function method without relying on any particular ansatz in the functional space of the moments of the partition function.

The Harmonic Oscillator Potential Perturbed by a Combination of Linear and Non-linear Dirac Delta Interactions with Application to Bose-Einstein Condensation
Cenk Aky\"uz, Fatih Erman, Haydar Uncu
arXiv:2402.02169v2 Announce Type: replace Abstract: In this paper, we study the bound state analysis of a one dimensional nonlinear version of the Schr\"{o}dinger equation for the harmonic oscillator potential perturbed by a $\delta$ potential, where the nonlinear term is taken to be proportional to $\delta(x) |\psi(x)|^2 \psi(x)$. The bound state wave functions are explicitly found and the bound state energy of the system is algebraically determined by the solution of an implicit equation. Then, we apply this model to the Bose-Einstein condensation of a Bose gas in a harmonic trap with a dimple potential. We propose that the many-body interactions of the Bose gas can be effectively described by the nonlinear term in the Schr\"{o}dinger equation. Then, we investigate the critical temperature, the condensate fraction, and the density profile of this system numerically.

Engineering and Revealing Dirac Strings in Spinor Condensates
Gui-Sheng Xu, Mudit Jain, Xiang-Fa Zhou, Guang-Can Guo, Mustafa A. Amin, Han Pu, Zheng-Wei Zhou
arXiv:2402.14705v2 Announce Type: replace Abstract: Artificial monopoles have been engineered in various systems, yet there has been no systematic study of the singular vector potentials associated with the monopole field. We show that the Dirac string, the line singularity of the vector potential, can be engineered, manipulated, and made manifest in a spinor atomic condensate. We elucidate the connection among spin, orbital degrees of freedom, and the artificial gauge, and show that there exists a mapping between the vortex filament and the Dirac string. We also devise a proposal where preparing initial spin states with relevant symmetries can result in different vortex patterns, revealing an underlying correspondence between the internal spin states and the spherical vortex structures. Such a mapping also leads to a new way of constructing spherical Landau levels, and monopole harmonics. Our observation provides insights into the behavior of quantum matter possessing internal symmetries in curved spaces.

From Local Spin Nematicity to Altermagnets: Footprints of Band Topology
Sanjib Kumar Das, Bitan Roy
arXiv:2403.14620v2 Announce Type: replace Abstract: Altermagnets are crystallographic rotational symmetry breaking spin-ordered states, possessing a net zero magnetization despite manifesting Kramers non-degenerate bands. Here, we show that momentum-independent local spin nematic orders in monolayer, Bernal bilayer and rhombohedral trilayer graphene give rise to $p$-wave, $d$-wave and $f$-wave altermagnets, respectively, thereby inheriting topology of linear, quadratic and cubic free fermion band dispersions that are also described in terms of angular momentum $\ell=1,\; 2$ and $3$ harmonics in the reciprocal space. The same conclusions also hold inside a spin-triplet nematic superconductor, featuring Majorana altermagnets. Altogether, these findings highlight the importance of electronic band structure in identifying such exotic magnetic orders in quantum materials. We depict the effects of in-plane magnetic fields on altermagnets, and propose novel spin-disordered alter-valleymagnets in these systems.

Bacterial cell death: Atomistic simulations reveal pore formation as a mode of action of structurally nano engineered star peptide polymers
Amal Jayawardena, Andrew Hung, Greg Qiao, Elnaz Hajizadeh
arXiv:2404.02501v3 Announce Type: replace Abstract: Multidrug resistance (MDR) to conventional antibiotics is one of the most urgent global health threats, necessitating the development of effective and biocompatible antimicrobial agents that are less inclined to provoke resistance. Structurally Nanoengineered Antimicrobial Peptide Polymers (SNAPPs) are a novel and promising class of such alternatives. These star-shaped polymers are made of a dendritic core with multiple arms made of co-peptides with varying amino acid sequences. Through a comprehensive set of in vivo experiments, we (Nature Microbiology, 1, 16162, 2016) showed that SNAPPs with arms made of random blocks of lysine (K) and valine (V) residues exhibit sub-micron M efficacy against Gram-negative and Gram-positive bacteria tested. Cryo-TEM images suggested pore formation by SNAPP with random block co-peptide arms as one of their mode of actions. However, the molecular mechanisms responsible for this mode of action of SNAPP were not fully understood. To address this gap, we employed atomistic molecular dynamics simulation technique to investigate the influence of three different sequences of amino acids, namely 1) alternating block KKV 2) random block and 3) di-block motifs on secondary structure of their arms and SNAPP's overall configuration as well as their interactions with lipid bilayer. We, for the first time identified a step-by-step mechanism through which alternating block and random SNAPPs interact with lipid bilayer and leads to pore formation, hence cell death. These insights provide a strong foundation for further optimization of the chemical structure of SNAPPs for maximum performance against MDR bacteria, therefore offering a promising avenue for addressing antibiotic resistance and development of effective antibacterial agents.

Quantized perfect transmission in graphene nanoribbons with random hollow adsorbates
Jia-Le Yu, Zhe Hou, Irfan Hussain Bhat, Pei-Jia Hu, Jia-Wen Sun, Xiao-Feng Chen, Ai-Min Guo, Qing-Feng Sun
arXiv:2404.04607v2 Announce Type: replace Abstract: Impurities exist inevitably in two-dimensional materials as they spontaneously adsorb onto the surface during fabrication, usually exerting detrimental effects on electronic transport. Here, we focus on a special type of impurities that preferentially adsorb onto the hollow regions of graphene nanoribbons (GNRs), and study how they affect the quantum transport in GNRs. Contrary to previous knowledge that random adatoms should localize electrons, the so-called Anderson localization, noteworthy quantized conductance peaks (QCPs) are observed at specific electron energies. These QCPs are remarkably robust against variations in system size, GNR edge, and adatom properties, and they can reappear at identical energies following an arithmetic sequence of device width. Further investigation of wavefunction reveals a unique transport mode at each QCP energy which transmits through disordered GNRs reflectionlessly, while all the others become fully Anderson localized, indicating the survival of quantum ballistic transport in the localized regime. Our findings highlight the potential utility of hollow adatoms as a powerful tool to manipulate the conductivity of GNRs, and deepen the understanding of the interplay between impurities and graphene.

The geometry of high-dimensional phase diagrams: I. Generalized Gibbs Phase Rule
Wenhao Sun, Matthew J. Powell-Palm, Jiadong Chen
arXiv:2105.01337v3 Announce Type: replace-cross Abstract: Phase diagrams are essential tools of the materials scientist, showing which phases are at equilibrium under a set of applied thermodynamic conditions. Essentially all phase diagrams today are two dimensional, typically constructed with axes of temperature-pressure or temperature-composition. For many modern materials, it would be valuable to construct phase diagrams that include additional forms of thermodynamic work--such as elastic, surface, electromagnetic or electrochemical work, etc.--which grows the free energy of materials into higher (>3) dimensions. Here, we extend Gibbs' original arguments on phase coexistence to derive a generalized Phase Rule, based in the combinatorial geometry of high-dimensional convex polytopes. The generalized Phase Rule offers a conceptual and geometric foundation to describe phase boundaries on high-dimensional phase diagrams, which are relevant for understanding the stability of modern materials in complex chemical environments. We revisit Gibbs arguments on the equilibrium of heterogeneous substances and show that phase coexistence regions in high-dimensional Internal Energy space, U(S,Xi,...,Xj), are simplicial convex polytopes--which are N-dimensional analogues of triangles and tetrahedra. In the first of this three-part series, we examine how the combinatorial relationships between the vertices and facets of simplicial polytopes leads to a generalized high-dimensional description of Gibbs' Phase Rule. Because Gibbs' Phase Rule describes the nature of phase boundaries on phase diagrams, this isomorphism between the physical principles of equilibrium thermodynamics and the geometry of simplicial polytopes provides the foundation to construct generalized phase diagrams, which can exist in any dimension, with any intensive or extensive thermodynamic variable on the axes.

Low-overhead quantum computing with the color code
Felix Thomsen, Markus S. Kesselring, Stephen D. Bartlett, Benjamin J. Brown
arXiv:2201.07806v2 Announce Type: replace-cross Abstract: Fault-tolerant quantum computation demands significant resources: large numbers of physical qubits must be checked for errors repeatedly to protect quantum data as logic gates are implemented in the presence of noise. We demonstrate that an approach based on the color code can lead to considerable reductions in the resource overheads compared with conventional methods, while remaining compatible with a two-dimensional layout. We propose a lattice surgery scheme that exploits the rich structure of the color-code phase to perform arbitrary pairs of commuting logical Pauli measurements in parallel while keeping the space cost low. Compared to lattice surgery schemes based on the surface code with the same code distance, our approach yields about a $3\times$ improvement in the space-time overhead, obtained from a combination of a $1.5\times$ improvement in spatial overhead together with a $2\times$ speedup due to the parallelisation of commuting logical measurements. Even when taking into account the color code's lower error threshold using current decoders, the overhead is reduced by 10\% at a physical error rate of $10^{-3}$ and by 50\% at $10^{-4}$.

Martinize2 and Vermouth: Unified Framework for Topology Generation
Peter C. Kroon, Fabian Gr\"unewald, Jonathan Barnoud, Marco van Tilburg, Paulo C. T. Souza, Tsjerk A. Wassenaar, Siewert-Jan Marrink
arXiv:2212.01191v3 Announce Type: replace-cross Abstract: Ongoing advances in force field and computer hardware development enable the use of molecular dynamics (MD) to simulate increasingly complex systems with the ultimate goal of reaching cellular complexity. At the same time, rational design by high-throughput (HT) simulations is another forefront of MD. In these areas, the Martini coarse-grained force field, especially the latest version (i.e. v3), is being actively explored because it offers enhanced spatial-temporal resolution. However, the automation tools for preparing simulations with the Martini force field, accompanying the previous version, were not designed for HT simulations or studies of complex cellular systems. Therefore, they become a major limiting factor. To address these shortcomings, we present the open-source vermouth python library. Vermouth is designed to become the unified framework for developing programs, which prepare, run, and analyze Martini simulations of complex systems. To demonstrate the power of the vermouth library, the martinize2 program is showcased as a generalization of the martinize script, originally aimed to set up simulations of proteins. In contrast to the previous version, martinize2 automatically handles protonation states in proteins and post-translation modifications, offers more options to fine-tune structural biases such as the elastic network, and can convert non-protein molecules such as ligands. Finally, martinize2 is used in two high-complexity benchmarks. The entire I-TASSER protein template database as well as a subset of 200,000 structures from the AlphaFold Protein Structure Database are converted to CG resolution and we illustrate how the checks on input structure quality can safeguard HT applications.

Symmetry TFT for Subsystem Symmetry
Weiguang Cao, Qiang Jia
arXiv:2310.01474v3 Announce Type: replace-cross Abstract: We generalize the idea of symmetry topological field theory (SymTFT) for subsystem symmetry. We propose the 2-foliated BF theory with level $N$ in $(3+1)$d as subsystem SymTFT for subsystem $\mathbb Z_N$ symmetry in $(2+1)$d. Focusing on $N=2$, we investigate various topological boundaries. The subsystem Kramers-Wannier and Jordan-Wigner dualities can be viewed as boundary transformations of the subsystem SymTFT and are included in a larger duality web from the subsystem $SL(2,\mathbb Z_2)$ symmetry of the bulk foliated BF theory. Finally, we construct the condensation defects and twist defects of $S$-transformation in the subsystem $SL(2,\mathbb Z_2)$, from which the fusion rule of subsystem non-invertible operators can be recovered.

Biorthogonal Majorana zero modes, ELC waves and soliton-fermion duality in non-Hermitian $sl(2)$ affine Toda coupled to fermions
Harold Blas
arXiv:2310.03215v3 Announce Type: replace-cross Abstract: We study a non-Hermitian (NH) $sl(2)$ affine Toda model coupled to fermions through soliton theory techniques and the realizations of the pseudo-chiral and pseudo-Hermitian symmetries. The interplay of non-Hermiticity, integrability, nonlinearity, and topology significantly influence the formation and behavior of a continuum of bound state modes (CBM) and extended waves in the localized continuum (ELC). The non-Hermitian soliton-fermion duality, the complex scalar field topological charges and winding numbers in the spectral topology are uncovered. The biorthogonal Majorana zero modes, dual to the NH Toda solitons with topological charges $\frac{2}{\pi} \arg{(z=\pm i)}=\pm 1$, appear at the complex-energy point gap and are pinned at zero energy. The zero eigenvalue $\l (z = \pm i)=0$, besides being a zero mode, plays the role of exceptional points (EPs), and each EP separates a real eigenvalue ${\cal A}$-symmetric and ${\cal A}$-symmetry broken regimes for an antilinear symmetry ${\cal A}\in \{ {\cal P}{\cal T}, \g_5{\cal P}{\cal T}\}$. Our findings improve the understanding of exotic quantum states, but also paves the way for future research in harnessing non-Hermitian phenomena for topological quantum computation, as well as the exploration of integrability and NH solitons in the theory of topological phases of matter.

Derivation of renormalized Hartree-Fock-Bogoliubov and quantum Boltzmann equations in an interacting Bose gas
Thomas Chen, Michael Hott
arXiv:2401.06298v2 Announce Type: replace-cross Abstract: Our previous work [37] presented a rigorous derivation of quantum Boltzmann equations near a Bose-Einstein condensate (BEC). Here, we extend it with a complete characterization of the leading order fluctuation dynamics. For this purpose, we correct the latter via an appropriate Bogoliubov rotation, in partial analogy to the approach by Grillakis-Machedon et al. [59], in addition to the Weyl transformation applied in [37]. Based on the analysis of the third order expansion of the BEC wave function, and the second order expansions of the pair-correlations, we show that through a renormalization strategy, various contributions to the effective Hamiltonian can be iteratively eliminated by an appropriate choice of the Weyl and Bogoliubov transformations. This leads to a separation of renormalized Hartree-Fock-Bogoliubov (HFB) equations and quantum Boltzmann equations. A multitude of terms that were included in the error term in [37] are now identified as contributions to the HFB renormalization terms. Thereby, the error bound in the work at hand is improved significantly. To the given order, it is now sharp, and matches the order or magnitude expected from scaling considerations. Consequently, we extend the time of validity to $t\sim (\log N)^2$ compared to $t\sim (\log N/\log \log N)^2$ before. We expect our approach to be extensible to smaller orders in $\frac1N$.

Symmetry Protected Topological Phases of Mixed States in the Doubled Space
Ruochen Ma, Alex Turzillo
arXiv:2403.13280v2 Announce Type: replace-cross Abstract: The interplay of symmetry and topology in quantum many-body mixed states has recently garnered significant interest. In a phenomenon not seen in pure states, mixed states can exhibit average symmetries -- symmetries that act on component states while leaving the ensemble invariant. In this work, we systematically characterize symmetry protected topological (SPT) phases of short-range entangled (SRE) mixed states of spin systems -- protected by both average and exact symmetries -- by studying their pure Choi states in a doubled Hilbert space, where the familiar notions and tools for SRE and SPT pure states apply. This advantage of the doubled space comes with a price: extra symmetries as well as subtleties around how hermiticity and positivity of the original density matrix constrain the possible SPT invariants. Nevertheless, the doubled space perspective allows us to obtain a systematic classification of mixed-state SPT (MSPT) phases. We also investigate the robustness of MSPT invariants under symmetric finite-depth quantum channels, the bulk-boundary correspondence for MSPT phases, and the consequences of the MSPT invariants for the separability of mixed states and the symmetry-protected sign problem. In addition to MSPT phases, we study the patterns of spontaneous symmetry breaking (SSB) of mixed states, including the phenomenon of exact-to-average SSB, and the order parameters that detect them. Mixed state SSB is related to an ingappability constraint on symmetric Lindbladian dynamics.

Magic Boundaries of 3D Color Codes
Zijian Song, Guanyu Zhu
arXiv:2404.05033v2 Announce Type: replace-cross Abstract: We investigate boundaries of 3D color codes and provide a systematic classification into 101 distinct boundary types. The elementary types of boundaries are codimension-1 (2D) boundaries that condense electric particle ($Z$-type) or magnetic flux ($X$-type) excitations in the 3D color code, including the $Z$-boundary condensing only electric particles, the $X$-boundary condensing only the magnetic flux, and other boundaries condensing both electric and magnetic excitations. Two novel types of boundaries can be generated based on certain elementary types. The first type is generated by applying transversal-$T$ gate on the entire code in the presence of the $X$-boundary, which effectively sweeps the codimension-1 (2D) $T$-domain wall across the system and attaches it to the $X$-boundary. Since the $T$-domain wall cannot condense on the $X$-boundary, a new magic boundary is produced, where the boundary stabilizers contain $XS$-stabilizers going beyond the conventional Pauli stabilizer formalism and hence contains `magic'. Neither electric nor magnetic excitations can condense on such a magic boundary, and only the composite of the magnetic flux and codimension-2 (1D) $S$-domain wall can condense on it, which makes the magic boundary going beyond the classification of the Lagrangian subgroup. The second type is generated by applying transversal-$S$ gate on a codimension-1 (2D) submanifold in the presence of certain codimension-1 (2D) boundaries, which effectively sweeps the $S$-domain wall across this submanifold and attaches it onto the boundary. This generates a codimension-2 (1D) nested boundary at the intersection. We also connect these novel boundaries to their previously discovered counterpart in the $\mathbb{Z}_2^3$ gauge theory equivalent to three copies of 3D toric codes, where the $S$ and $T$ domain walls correspond to gauged symmetry-protected topological (SPT) defects.

Found 9 papers in prb
Date of feed: Wed, 10 Apr 2024 03:17:15 GMT

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Anyon condensation and confinement transition in a Kitaev spin liquid bilayer
Kyusung Hwang
Author(s): Kyusung Hwang

Transitions between quantum spin liquids (QSLs) are fundamental problems lying beyond the Landau paradigm and requiring a deep understanding of the entanglement structures of QSLs called topological orders. The novel concept of anyon condensation has been proposed as a theoretical mechanism, predict…

[Phys. Rev. B 109, 134412] Published Tue Apr 09, 2024

Symmetry, topology, duality, chirality, and criticality in a spin-$\frac{1}{2}$ XXZ ladder with a four-spin interaction
Matéo Fontaine, Koudai Sugimoto, and Shunsuke Furukawa
Author(s): Matéo Fontaine, Koudai Sugimoto, and Shunsuke Furukawa

We study the ground-state phase diagram of a spin-$\frac{1}{2}$ XXZ model with a chirality-chirality interaction (CCI) on a two-leg ladder. This model offers a minimal setup to study an interplay between spin and chirality degrees of freedom. The spin-chirality duality transformation allows us to re…

[Phys. Rev. B 109, 134413] Published Tue Apr 09, 2024

Temperature effects in topological insulators of transition metal dichalcogenide monolayers
Siyu Chen, Isaac J. Parker, and Bartomeu Monserrat
Author(s): Siyu Chen, Isaac J. Parker, and Bartomeu Monserrat

We investigate the role of temperature on the topological insulating state of metal dichalcogenide monolayers, $1{\mathrm{T}}^{′}\text{−}{MX}_{2}$ ($M=\text{W}$, Mo and $X=\text{S}$, Se). Using first principles calculations based on density functional theory, we consider three temperature-related co…

[Phys. Rev. B 109, 155125] Published Tue Apr 09, 2024

Spectral form factors of topological phases
Anurag Sarkar, Subrata Pachhal, Adhip Agarwala, and Diptarka Das
Author(s): Anurag Sarkar, Subrata Pachhal, Adhip Agarwala, and Diptarka Das

Signatures of dynamical quantum phase transitions and chaos can be found in the time evolution of generalized partition functions such as spectral form factors (SFF) and Loschmidt echoes. While a lot of work has focused on the nature of such systems in a variety of strongly interacting quantum theor…

[Phys. Rev. B 109, 155126] Published Tue Apr 09, 2024

Suppressed Kondo screening in two-dimensional altermagnets
G. S. Diniz and E. Vernek
Author(s): G. S. Diniz and E. Vernek

We have studied the Kondo effect of a spin-1/2 impurity coupled to a two-dimensional altermagnet host material. To attain the low-temperature many-body Kondo physics of the system, we have performed a numerical renormalization group calculations that allows us to access the spectral properties of th…

[Phys. Rev. B 109, 155127] Published Tue Apr 09, 2024

Thermodynamics based on neural networks
Dennis Wagner, Andreas Klümper, and Jesko Sirker
Author(s): Dennis Wagner, Andreas Klümper, and Jesko Sirker

We present three different neural network (NN) algorithms to calculate thermodynamic properties as well as dynamic correlation functions at finite temperatures for quantum lattice models. The first method is based on purification, which allows for the exact calculation of the operator trace. The sec…

[Phys. Rev. B 109, 155128] Published Tue Apr 09, 2024

Light polarons with electron-phonon coupling
Chao Zhang
Author(s): Chao Zhang

In most cases, as the strength of electron-phonon coupling increases, the effective mass of polarons typically increases. However, in this paper, we uncover a fascinating phenomenon: the presence of light polarons even within the strong coupling regime, where electron-phonon coupling includes both H…

[Phys. Rev. B 109, 165119] Published Tue Apr 09, 2024

Spin-dependent hybridization of image-potential states and overlayer states: One monolayer of Tl on Ag(111)
Sven Schemmelmann, Peter Krüger, Patrick Härtl, and Markus Donath
Author(s): Sven Schemmelmann, Peter Krüger, Patrick Härtl, and Markus Donath

We present a study of the unoccupied electronic states of one monolayer (ML) Tl epitaxially grown on Ag(111) in a moiré superstructure. This two-dimensional atomic-layer material is investigated by scanning tunneling microscopy/spectroscopy, spin-resolved inverse photoemission, and calculations base…

[Phys. Rev. B 109, 165417] Published Tue Apr 09, 2024

Role of photonic angular momentum in all-optical magnetic switching
Muhammad Waleed Khalid, Ali Akbar, Jeongho Ha, Mohammed Salah El Hadri, Alexander V. Sergienko, Eric E. Fullerton, and Abdoulaye Ndao
Author(s): Muhammad Waleed Khalid, Ali Akbar, Jeongho Ha, Mohammed Salah El Hadri, Alexander V. Sergienko, Eric E. Fullerton, and Abdoulaye Ndao

By examining the complex interactions between light and magnetism, this work uncovers the dominant role played by light’s spin angular momentum in magnetic all-optical switching (AOS) using Co/Pt ferromagnetic thin films. The authors use femtosecond vortex beams to demonstrate that the topological charge and orbital angular momentum’s handedness are inconsequential. As a result, this research enhances our comprehension and underscores the pivotal correlation between the angular momentum of light and magnetization dynamics.

[Phys. Rev. B 109, L140403] Published Tue Apr 09, 2024

Found 5 papers in prl
Date of feed: Wed, 10 Apr 2024 03:17:15 GMT

Search terms: (topolog[a-z]+)|(graphit[a-z]+)|(rhombohedr[a-z]+)|(graphe[a-z]+)|(chalcog[a-z]+)|(landau)|(weyl)|(dirac)|(STM)|(scan[a-z]+ tunne[a-z]+ micr[a-z]+)|(scan[a-z]+ tunne[a-z]+ spectr[a-z]+)|(scan[a-z]+ prob[a-z]+ micr[a-z]+)|(MoS.+\d+|MoS\d+)|(MoSe.+\d+|MoSe\d+)|(MoTe.+\d+|MoTe\d+)|(WS.+\d+|WS\d+)|(WSe.+\d+|WSe\d+)|(WTe.+\d+|WTe\d+)|(Bi\d+Rh\d+I\d+|Bi.+\d+.+Rh.+\d+.+I.+\d+.+)|(BiTeI)|(BiTeBr)|(BiTeCl)|(ZrTe5|ZrTe.+5)|(Pt2HgSe3|Pt.+2HgSe.+3)|(jacuting[a-z]+)|(flatband)|(flat.{1}band)|(LK.{1}99)

Spin and Susceptibility Effects of Electromagnetic Self-Force in Effective Field Theory
Gustav Uhre Jakobsen
Author(s): Gustav Uhre Jakobsen

The classic Abraham-Lorentz-Dirac self-force of pointlike particles is generalized within an effective field theory setup to include linear spin and susceptibility effects described perturbatively, in that setup, by effective couplings in the action. Electromagnetic self-interactions of the pointlik…

[Phys. Rev. Lett. 132, 151601] Published Tue Apr 09, 2024

Three-Body Entanglement in Particle Decays
Kazuki Sakurai and Michael Spannowsky
Author(s): Kazuki Sakurai and Michael Spannowsky

Quantum entanglement has long served as a foundational pillar in understanding quantum mechanics, with a predominant focus on two-particle systems. We extend the study of entanglement into the realm of three-body decays, offering a more intricate understanding of quantum correlations. We introduce a…

[Phys. Rev. Lett. 132, 151602] Published Tue Apr 09, 2024

Shallow Bound States and Hints for Broad Resonances with Quark Content $\overline{b}\overline{c}ud$ in $B\text{−}\overline{D}$ and ${B}^{*}\text{−}\overline{D}$ Scattering from Lattice QCD
Constantia Alexandrou, Jacob Finkenrath, Theodoros Leontiou, Stefan Meinel, Martin Pflaumer, and Marc Wagner
Author(s): Constantia Alexandrou, Jacob Finkenrath, Theodoros Leontiou, Stefan Meinel, Martin Pflaumer, and Marc Wagner

We present the first determination of the energy dependence of the $B\text{−}\overline{D}$ and ${B}^{*}\text{−}\overline{D}$ isospin-0, $S$-wave scattering amplitudes both below and above the thresholds using lattice QCD, which allows us to investigate rigorously whether mixed bottom-charm $\overlin…

[Phys. Rev. Lett. 132, 151902] Published Tue Apr 09, 2024

Exotic Magnetism in Perovskite ${\mathrm{KOsO}}_{3}$
Jie Chen, Hongze Li, Javier Gainza, Angel Muñoz, Jose A. Alonso, Jue Liu, Yu-Sheng Chen, Alexei A. Belik, Kazunari Yamaura, Jiaming He, Xinyu Li, John B. Goodenough, and J.-S. Zhou
Author(s): Jie Chen, Hongze Li, Javier Gainza, Angel Muñoz, Jose A. Alonso, Jue Liu, Yu-Sheng Chen, Alexei A. Belik, Kazunari Yamaura, Jiaming He, Xinyu Li, John B. Goodenough, and J.-S. Zhou

A new perovskite ${\mathrm{KOsO}}_{3}$ has been stabilized under high-pressure and high-temperature conditions. It is cubic at 500 K ($Pm−3m$) and undergoes subsequent phase transitions to tetragonal at 320 K ($P4/mmm$) and rhombohedral ($R−3m$) at 230 K as shown from refining synchrotron x-ray powd…

[Phys. Rev. Lett. 132, 156701] Published Tue Apr 09, 2024

Probing $PT$-Symmetry Breaking of Non-Hermitian Topological Photonic States via Strong Photon-Magnon Coupling
Jie Qian, Jie Li, Shi-Yao Zhu, J. Q. You, and Yi-Pu Wang
Author(s): Jie Qian, Jie Li, Shi-Yao Zhu, J. Q. You, and Yi-Pu Wang

Light-matter interaction is crucial to both understanding fundamental phenomena and developing versatile applications. Strong coupling, robustness, and controllability are the three most important aspects in realizing light-matter interactions. Topological and non-Hermitian photonics have provided f…

[Phys. Rev. Lett. 132, 156901] Published Tue Apr 09, 2024

Found 2 papers in pr_res
Date of feed: Wed, 10 Apr 2024 03:17:13 GMT

Search terms: (topolog[a-z]+)|(graphit[a-z]+)|(rhombohedr[a-z]+)|(graphe[a-z]+)|(chalcog[a-z]+)|(landau)|(weyl)|(dirac)|(STM)|(scan[a-z]+ tunne[a-z]+ micr[a-z]+)|(scan[a-z]+ tunne[a-z]+ spectr[a-z]+)|(scan[a-z]+ prob[a-z]+ micr[a-z]+)|(MoS.+\d+|MoS\d+)|(MoSe.+\d+|MoSe\d+)|(MoTe.+\d+|MoTe\d+)|(WS.+\d+|WS\d+)|(WSe.+\d+|WSe\d+)|(WTe.+\d+|WTe\d+)|(Bi\d+Rh\d+I\d+|Bi.+\d+.+Rh.+\d+.+I.+\d+.+)|(BiTeI)|(BiTeBr)|(BiTeCl)|(ZrTe5|ZrTe.+5)|(Pt2HgSe3|Pt.+2HgSe.+3)|(jacuting[a-z]+)|(flatband)|(flat.{1}band)|(LK.{1}99)

From virtual to reality: A practical route to design new materials
S. Arapan, P. Nieves, J. Šebesta, A. Dzubinska, M. Reiffers, M. Fabián, K. Arun, and D. Legut
Author(s): S. Arapan, P. Nieves, J. Šebesta, A. Dzubinska, M. Reiffers, M. Fabián, K. Arun, and D. Legut

Modern computational techniques that use a combination of electronic structure calculations, adaptive genetic algorithms, and machine learning data analysis have been recently predicting many new unknown structures that may exhibit desired physical properties. Yet, most of these theoretically discov…

[Phys. Rev. Research 6, 023036] Published Tue Apr 09, 2024

Rectification and nonlinear Hall effect by fluctuating finite-momentum Cooper pairs
Akito Daido and Youichi Yanase
Author(s): Akito Daido and Youichi Yanase

Based on a generalized nonlinear paraconductivity framework with microscopically derived Ginzburg-Landau coefficients, nonreciprocal charge transport is theoretically established as a key indicator of helical superconductivity.

[Phys. Rev. Research 6, L022009] Published Tue Apr 09, 2024

Found 1 papers in adv-mater
Date of feed: Tue, 09 Apr 2024 08:12:12 GMT

Search terms: (topolog[a-z]+)|(graphit[a-z]+)|(rhombohedr[a-z]+)|(graphe[a-z]+)|(chalcog[a-z]+)|(landau)|(weyl)|(dirac)|(STM)|(scan[a-z]+ tunne[a-z]+ micr[a-z]+)|(scan[a-z]+ tunne[a-z]+ spectr[a-z]+)|(scan[a-z]+ prob[a-z]+ micr[a-z]+)|(MoS.+\d+|MoS\d+)|(MoSe.+\d+|MoSe\d+)|(MoTe.+\d+|MoTe\d+)|(WS.+\d+|WS\d+)|(WSe.+\d+|WSe\d+)|(WTe.+\d+|WTe\d+)|(Bi\d+Rh\d+I\d+|Bi.+\d+.+Rh.+\d+.+I.+\d+.+)|(BiTeI)|(BiTeBr)|(BiTeCl)|(ZrTe5|ZrTe.+5)|(Pt2HgSe3|Pt.+2HgSe.+3)|(jacuting[a-z]+)|(flatband)|(flat.{1}band)|(LK.{1}99)

Transient Nanoscopy of Exciton Dynamics in 2D Transition Metal Dichalcogenides
Jingang Li, Rundi Yang, Naoki Higashitarumizu, Siyuan Dai, Junqiao Wu, Ali Javey, Costas P. Grigoropoulos
Advanced Materials, Accepted Article.