Materials Science
A computationally efficient approach for predicting the transport properties of transition-metal alloys at elevated temperatures
Akshay Korpe, Manish Sudan, Ishtiaque K. Robin et al. (+5 more)
A novel phenomenological framework for an efficient estimation of the thermo-electric properties at room temperature and elevated temperatures of body-centered cubic (BCC) transition metal concentrated
alloys is proposed in this work. The methodology is used to predict the electrical resistivity of BCC systems with our predictions showing excellent correlation with experimental data. This framework is further extended to predict the electrical resistivity $\rho$, thermal conductivity $\kappa$ and the specific heat capacity Cp of BCC
alloys in the temperature range of 300-1300 K and the results are validated against experimental data. We demonstrate the capabilities of this model by using it to predict the thermo-electric properties of a concentrated W53Ta42V5
alloy which shows a saturation in the electrical resistivity $\rho$ in the temperature range 300K-1300K. This model is then used to predict the properties of another concentrated Nb$_4$0Mo$_4$0Ta$_2$0
alloy in the same temperature regime.
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All authors Akshay Korpe, Manish Sudan, Ishtiaque K. Robin, Bikram Bhatia, Garrett Pataky, Thomas Berfield, Osman El-Atwani, Enrique Martinez
Mesoscale and Nanoscale Physics
Exact expression for the Berry connection in the projection gauge
Trey Cole and David Vanderbilt
The Berry connection encodes the momentum-space geometry of occupied Bloch states in gapped
insulators and plays a central role in topological materials. While gauge-invariant quantities can be evaluated from overlap
matrices between neighboring $k$ points, accessing the Berry connection itself as a smooth field requires specifying a continuous gauge over the Brillouin zone. Wannier-based workflows achieve this through projection onto localized orbitals, enabling stable evaluation of
geometric quantities and response functions. In this setting, the Berry connection enters directly in Wannier-interpolated calculations of polarization, Berry
curvature, and related response functions. In practical implementations, however, the projection-gauge Berry connection is typically constructed from finite-difference overlaps between neighboring $k$ points, discretizing momentum derivatives and introducing errors tied to $k$-mesh spacing and gauge
alignment. These effects can become numerically delicate in systems with small band gaps or when evaluating higher-order responses such as the Chern-Simons
axion angle. Here, we derive an exact expression for the non-Abelian Berry connection in the projection gauge that is local in
crystal momentum. Starting from projected and orthonormalized Bloch-like states, we obtain a closed-form equation expressed entirely in terms of $k$-local quantities. We validate the formulation in one and three dimensions by computing the Berry phase and Chern-Simons
axion angle in tight-binding models. The resulting framework provides a stable route to evaluating
geometric properties within Wannier interpolation schemes and future first-principles implementations.
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Materials Science
Unravelling the mechanisms underlying crack initiation in additively manufactured steel
KenHee Ryou, Yaozhong Zhang, James A. D. Ball et al. (+7 more)
Metal additive manufacturing (AM) is increasingly adopted for safety-critical applications across the biomedical, aerospace, and energy sectors. However, many AM
alloys exhibit substantially lower fracture toughness and shorter fatigue lives than their wrought counterparts, limiting their structural reliability. The microscale mechanisms governing this deficit remain obscured because the
evolution of crack-tip deformation cannot be directly resolved using conventional characteriza-tion techniques. Here, we combine in situ
multimodal synchrotron X-ray diffraction with phase-contrast
tomography to directly observe the three-dimensional
evolution of crack-tip plasticity dur-ing loading. We find that wrought steel develops a localized crack-tip process zone characterized by extensive geometrically necessary dislocation (GND) accumulation, effective stress relaxation, and crack-tip blunting. This plastic zone provides shielding of the crack tip by redistributing defor-mation and reducing the local driving force for crack initiation. In contrast, the AM
alloy exhibits suppressed GND
evolution, limited crack-tip blunting, and persistent elevated stresses over an ex-tended region ahead of the crack tip, indicating ineffective stress relaxation and premature crack initiation. These findings demonstrate that fracture resistance is governed by the spatial
evolution of crack-tip plasticity, providing a mechanistic framework for improving the damage tolerance of AM structural
alloys.
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All authors KenHee Ryou, Yaozhong Zhang, James A. D. Ball, Dan Rubio-Ejchel, Dillon Jobes, Buhari Ibrahim, Charles Romain, Minh-Son Pham, Henry Proudhon, Jerard V. Gordon
Strongly Correlated Electrons · Cross-listed from quant-ph
Predicting Magic from Very Few Measurements
J. M. Varela, L. L. Keller, A. de Oliveira Junior et al. (+3 more)
The nonstabilizerness of
quantum states is a necessary resource for universal
quantum computation, yet its characterization is notoriously demanding. Quantifying nonstabilizerness typically requires an exponential number of measurements and a doubly exponential classical post-processing cost to evaluate its standard monotones. In this work, we show that nonstabilizerness is, to a large extent, in the eyes of the beholder: it can be witnessed and quantified using any set of $m$ $n$-
qubit Pauli measurements, provided the set contains anti-commuting pairs. We introduce a general framework that projects the stabilizer polytope onto the subspace defined by these observables and provide an
algorithm that estimates magic from Pauli expectation values with runtime exponential in the number of measurements $m$ and
polynomial in the number of
qubits $n$. By relating the problem to a stabilizer-restricted variant of the
quantum marginal problem, we also prove that deciding membership in the corresponding reduced stabilizer polytope is NP-hard. In particular, unless $\mathrm{P} = \mathrm{NP}$, no
algorithm polynomial in $m$ can solve the problem in full generality, thus establishing fundamental complexity-theoretic limitations. Finally, we employ our framework to compute nonstabilizerness in different
Hamiltonian ground states, demonstrating the practical performance of our method in regimes beyond the reach of existing techniques.
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All authors J. M. Varela, L. L. Keller, A. de Oliveira Junior, D. A. Moreira, R. Chaves, R. A. Macêdo
Statistical Mechanics · Cross-listed from q-bio.MN
Convex Analysis of Relaxation Dynamics in Chemical Reaction Networks and Generalized Gradient Flows
Keisuke Sugie, Dimitri Loutchko and Tetsuya J. Kobayashi
We obtain bounds on the Kullback–Leibler divergence to
equilibrium for mass-action chemical reaction networks (CRNs) with
equilibrium. The associated trajectory-dependent bounds are characterized in terms of the singular values of the stoichiometric
matrix, convexity parameters, and time-integrated activities via deformed-exponential-type functions. We further extend these bounds within a generalized gradient flow framework. We highlight the biological relevance of this framework: the resulting bounds apply to quasi-steady-state regimes, where long transients and plateau-like behavior are common and functionally important. We illustrate the framework using a catalytic CRN exhibiting plateaus, where the bounds provide an a posteriori characterization of slow relaxation induced by local convexity and provide a bound-based approach to quantifying relaxation in CRNs.
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Soft Condensed Matter
Geometric Limits of Mitotic Pressure Under Confinement
Amit Singh Vishen
Cells often divide under mechanical confinement, where surrounding structures restrict shape changes during cytokinesis. Although forces generated during confined division have been measured experimentally, it remains unclear how confinement geometry and mechanics determine the transmitted force. Here we develop a minimal mechanical theory of
cell division under confinement. Modeling the
cell as an incompressible volume bounded by an interface with effective isotropic tension, we show that confinement restricts the set of mechanically admissible furrow shapes. As the furrow radius decreases, it reaches it reaches a confinement-induced minimum. Beyond this point, further ingression does not alter the interface shape, and both pressure and axial force saturate. We analyze force and pressure in rigid, soft, and strong three-dimensional confinement and demonstrate that a single
geometric mechanism underlies these distinct cases. After rescaling force and length by the appropriate
geometric scale,
cells of different size and surface tension collapse onto a single universal curve. The relevant length scale is the
cell size for rigid and soft confinement, and the confinement size in fully enclosing three-dimensional confinement. In soft confinement, environmental stiffness and spindle-generated axial forces determine the operating force and pressure, while the
geometric constraint fixes the maximal attainable levels. In summary, our results show that mitotic force transmission and mitotic pressure during cytokinesis are bounded by confinement geometry, with material properties and active forces selecting the operating point within these geometry-imposed limits.
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Mesoscale and Nanoscale Physics
Atomistic substrate relaxation effects in the band gaps of graphene on hexagonal boron nitride
Jiaqi An, Nicolas Leconte, Srivani Javvaji et al. (+2 more)
We assess the impact of atomistic substrate
lattice relaxation schemes in the primary band gap at charge neutrality and the secondary valence band gap of
graphene on hexagonal boron nitride (G/h-BN) as a function of twist angle. For zero twist angle, the primary gap decreases from $\sim 30$~meV in fully relaxed suspended G/h-BN
bilayers, to $\sim 9$~meV when the remote h-BN substrate layer is kept rigid, and down to $\sim 3$~meV in completely rigid structures. In the presence of relaxations, the primary gap shows a maximum near $\sim 0.6^{\circ}$ coinciding with energetic stabilization due to
alignment between the moiré pattern and the
graphene lattice vectors, while the secondary valence band gap drops from $\sim 12$~meV down to zero beyond twist angles of $\sim 1^{\circ}$. A small but finite primary gap on the order of $\sim 1$~meV, with a mass sign favoring electronic occupation of carbon atop boron, persists across twist angles from $0^{\circ}$ to $30^{\circ}$ for all sliding configurations, and switches sign for twist angles between $30^{\circ}$ and $60^{\circ}$.
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All authors Jiaqi An, Nicolas Leconte, Srivani Javvaji, Youngju Park, Jeil Jung
Mesoscale and Nanoscale Physics
Prediction of the Hubbard U parameter from scanning tunneling microscopy images of moire systems using image recognition
Nachiket Tanksale and Tobias Stauber
The atomistic Hubbard interaction U, representing the on-site Coulomb repulsion, serves as a pivotal parameter in theoretical models describing correlated systems, yet its precise experimental determination, especially in moire systems, remains challenging. Scanning Tunneling Microscopy (STM) provides real-space images of the local density of states (LDOS), offering rich data sets that reflect the unique electronic structure of the material. Here, we introduce a systematic methodology for extracting the Hubbard U parameter directly from these LDOS images through the application of machine learning (ML) in the case of twisted
bilayer graphene in the flat-band regime. Accurate regression of U is achieved despite the extremely high visual similarity between FT-LDOS images corresponding to different interaction strengths. Subsequent data analysis further suggests a gradual interaction-dependent redistribution of spectral weight, with a possible crossover scale of order U/t ~ 1. To assess robustness beyond idealized simulations, we introduce physically motivated perturbations that emulate experimental STM imperfections and demonstrate that augmentation-based training substantially improves generalization to noisy and
symmetry-broken FT-LDOS images.
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Quantum Gases
Superflows around corners
Thomas Frisch, Christophe Josserand and Sergio Rica
We investigate analytically and numerically the dynamics of a two-dimensional superflow governed by the Gross-Pitaevskii equation passing over finite-size rectangular obstacles: an impenetrable wall and an impenetrable rectangular well. Extending classical studies of
vortex nucleation around smooth obstacles, we focus on the role of sharp corners in determining the onset of
vortex nucleation. Using a combination of analytical techniques based on the Schwarz-Christoffel methods for potential flow and on numerical simulations, we show that local velocity amplification near sharp corners crucially controls the critical flow velocity for
vortex nucleation. For both wall and well configurations, we identify analytically and theoretically the critical velocities as a function of the obstacle width and its height or depth, finding an excellent agreement between the theory and our numerical simulations. Our results provide a simple framework for understanding superflow stability past finite-size obstacles with sharp features and are directly relevant to experimentally realizable configurations in atomic Bose-Einstein condensates and related superfluid systems.
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Materials Science
Layer-number parity induced topological phase transition
Kai Chen, Junyan Guan, Jiamin Guo et al. (+3 more)
We demonstrate that stacking topologically trivial layers, under enforced
symmetry restrictions, yields emergent topological phases with protected boundary states. Remarkably, the number of layers itself acts as a topological switch, enabling the system to host topological bound states in the continuum (BICs). Analytically, we reveal that an odd-layer configuration not only renders the spectrum gapless but also supports BICs protected by interlayer reflection
symmetry. Combined with
entanglement-spectrum calculations, this confirms that odd-layer systems indeed support topological BICs. We provide experimental confirmation of these topological states in stacked acoustic
lattices. Our findings establish a previously overlooked pathway to
topology and demonstrate a readily applicable strategy for realizing exotic states in a wide range of artificial material systems.
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All authors Kai Chen, Junyan Guan, Jiamin Guo, He Gao, Zhongming Gu, Jie Zhu
Soft Condensed Matter
Three-slab model for the dielectric permittivity of a lipid bilayer
M.M.B. Sheraj and Amaresh Sahu
A model for the tensorial dielectric permittivity of phospholipid membranes is presented here. The four-nanometer-thick membrane is treated as a composite made up of three dielectric slabs: one for each of the two phospholipid head-group regions, and one for the entire domain spanned by the lipid tails. Equal and opposite bound surface charge densities surround each head-group slab, and account for the membrane dipole potential. Three-slab model parameters are obtained from molecular dynamics simulations, and capture both the zero-field electric potential and the membrane response to applied electric fields. The tail region is well-approximated as having
vacuum permittivity, while the head-group region is highly anisotropic due to the configurations of molecular dipoles. For the
bilayers studied, the out-of-plane permittivity of the head-group region is 10–15 times that of the
vacuum, while the in-plane permittivity is an order of magnitude larger. Membrane responses to applied electric fields up to 30 millivolts per nanometer are found to be in the linear regime. The model overcomes a fundamental limitation of microscopic theories—where the out-of-plane permittivity lacks a meaningful continuum interpretation in the head-group region due to large gradients in the local electric field—by averaging over slab widths, thereby introducing new length scales. Our approach can be extended to characterize general interfacial systems with similar microscopic permittivities.
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Materials Science
Beam-Offset Thermoreflectance with Bayesian Optimization to Measure the Anisotropic Thermal Properties of Semiconductor Superlattices
A. Chatterjee, N. Spitzer, T. Kruck et al. (+5 more)
The directional nature of heat conduction in
semiconductor superlattices–marked by significant differences between in-plane and cross-plane pathways–poses substantial challenges for precise thermal property assessment. Conventional frequency-domain thermoreflectance (FDTR) techniques, while proficient at evaluating cross-plane thermal conductivity, suffer from restricted capability in resolving in-plane transport due to inherent phase-delay constraints and inadequate lateral resolution. In this investigation, we establish a non-contact beam-offset FDTR (BO-FDTR) approach that concurrently determines both directional thermal conductivities within layered
semiconductor architectures. Our methodology implements spatial separation between excitation and detection beams while utilizing coupled normalized amplitude and phase responses as analytical inputs, thereby improving discrimination between anisotropic thermal parameters. We combine this experimental configuration with a
Bayesian optimization scheme incorporating Gaussian Process Regression (BO-GPR) to reduce estimation inaccuracies, attaining measurement uncertainties under 1% to 2% at 95% confidence intervals. This technique demonstrates particular efficacy for intricate multilayer nanostructures, furnishing a structured protocol for superlattice thermal evaluation. Experimental characterization of an AlAs/GaAs superlattice (period thickness 52 nm) delivers thermal conductivity values of 14.7 W m-1 K-1 (cross-plane) and 37.4 W m-1 K-1 (in-plane). Our findings indicate that integrating frequency sweeps with varied beam offset locations yields superior measurement precision, exceeding conventional single-variable methods and confirming thermal assessment validity across both
geometric arrangements.
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All authors A. Chatterjee, N. Spitzer, T. Kruck, P. Song, A. Ludwig, A. D. Wieck, J. Ordonez-Miranda, M. Pawlak
Soft Condensed Matter
How Phase Coexistence affects the mechanical properties of heterogeneous 2D suspensions
Raul Molina-Prados Lallena, Jose Martin-Roca, Kristian Thijssen et al. (+3 more)
Although numerical simulations of rheological measurements typically focus on homogeneous systems, heterogeneity can profoundly impact material properties. We report on the rheological properties of a suspension of two-dimensional Lennard-Jones particles across the gas/
liquid and the gas/solid coexistence lines of the system. We show how the presence of multiple coexisting states has a significant impact on the mechanical properties of these systems when compared with their homogeneous reference counterparts. Our results establish an extended map to navigate a landscape where not only density and temperature, but also phase coexistence, dictate the transition from viscous to elastic-dominated behavior under shear. These results provides a
benchmark for future research into heterogeneous fluids where the coexistence of complex dynamic states is frequently observed.
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All authors Raul Molina-Prados Lallena, Jose Martin-Roca, Kristian Thijssen, Tyler Shendruk, Angelo Cacciuto, Chantal Valeriani
Materials Science
EXAFS studies of the local environment of lead and selenium atoms in PbTe$_{1-x}$Se$_x$ solid solution
A. I. Lebedev, I. A. Sluchinskaya, V. N. Demin et al. (+1 more)
EXAFS spectroscopy is used to study the local environment of lead and selenium atoms in PbTe$_{1-x}$Se$_x$ solid solution. In addition to a bimodal distribution of bond lengths in the first shell, unusually large Debye–Waller factors for the Pb–Pb interatomic distances in the second shell and a substantial deviation of these distances from Vegard's law are observed. Valence force field (VFF) calculations show that these observations are due to the complex structure of the distribution function for Pb–Pb distances. It is found that the number of Se–Se pairs in the second shell surpasses the statistical value, which indicates that chemical factors play an important role in the structure of the solid solution. The contribution of these chemical factors to the enthalpy of mixing of the solid is estimated to be approximately 0.5 kcal/mole, which is comparable to the strain contribution.
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All authors A. I. Lebedev, I. A. Sluchinskaya, V. N. Demin, I. Munro
Soft Condensed Matter
Phase fluctuations in a confined fluid
Frédéric Caupin, Alberto Zaragoza, Miguel A. Gonzalez et al. (+1 more)
Fluid phase
equilibrium depends on the external constraints imposed on a system. In a closed system with fixed volume, depending on the average density, a vapor bubble may be stable, metastable, or unstable, with respect to the homogeneous
liquid phase. In the case where the bubble is metastable, we study its lifetime, i.e. the average waiting time needed to observe bubble collapse, and the corresponding lifetime of the homogeneous
liquid. For the smallest systems, we predict the possibility to observe phase flipping, when the fluid oscillates between states with and without bubble. We provide an example of phase flipping in a simulation of a Lennard-Jones fluid.
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All authors Frédéric Caupin, Alberto Zaragoza, Miguel A. Gonzalez, Chantal Valeriani
Mesoscale and Nanoscale Physics
FQH Liquids with Flux-Expulsion Islands allow Nonabelian Anyons
Hisham Sati and Urs Schreiber
The idea that topologically protected
quantum states, such as anyons, may be attached to super/
semiconductor heterostructures has received enormous
attention, but experimental signatures in 1D systems remain elusive. Here we revisit theoretical underpinnings of anyons in 2D fractional
quantum Hall (FQH) systems, whose signatures have been experimentally observed by independent groups. Invoking novel
theorems about the Hopfion or $\mathbb{C}P^1$-model understood as flux quantization in 2-Cohomotopy, which retrodicts abelian FQH anyon properties in fine detail. Examining this theoretical model further, we find that islands of expelled (surplus) flux enlarge the ground-state monodromy from an abelian group to a (framed spherical) braid group, nonabelian for two or more islands, so that nonabelian anyonic states become topologically admissible; superconducting islands are one candidate realization of such flux expulsion.
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Materials Science · Cross-listed from physics.app-ph
Acoustic Manipulation of Tangible Janus Icons on Liquid Droplets
Yusuke Koroyasu, Yoichi Ochiai and Tatsuki Fushimi
Interfaces that couple digital information with physical matter enable computation to be expressed through tangible motion and touch, yet typically rely on embedded actuators, rigid mechanisms, or enclosed environments. Consequently, contactless manipulation and interaction with centimeter-scale tangible elements in open settings remain difficult to achieve. Here, we present PolygonWave, a solid–fluid acoustic interface that enables transport and tangible interaction by coupling airborne ultrasound with
liquid-mediated support. The system employs lightweight Janus icons with asymmetric wettability: a superhydrophobic upper surface permits dry touch interaction, while a hydrophilic lower surface couples to a water droplet resting on a superhydrophobic mesh. Focused acoustic fields generated by a 256-element phased array induce lateral forces, enabling programmable motion without mechanical contact. Systematic characterization demonstrates transport of payloads up to 525 mg across variations in icon size, droplet volume, and applied load. Beyond translation, the
liquid layer functions as a reconfigurable mechanical element, enabling button-like input with self-recovery and resonance-driven vibro-visual feedback, exhibiting a peak response near 22 Hz for 200 \textmu L droplets.
Liquid-mediated acoustic coupling provides a unified mechanism for mechanically expressive, touch-accessible tangible interfaces bridging acoustics, soft matter physics, and physical human–computer interaction.
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Materials Science
A ReaxFF-based thermomechanical analysis of N-carbophenes: phase-change, thermal expansion, and high temperature synthesis pathway
Chad E. Junkermeier, Kat Lavarez, R. Martin Adra et al. (+6 more)
N-carbophenes are a class of two-dimensional covalent organic frameworks with potential for solid-state gas storage and as 2D topological materials. Previous studies have demonstrated that variations in their bonding,
topology, and functionalization enable the tuning of their chemical, electrical, and mechanical properties. Yet, the thermal stability and high-temperature behavior of pristine and functionalized N-carbophenes remain unexplored. Using ReaxFF-based reactive molecular dynamics (RMD) simulations with extensive statistical validation, we performed temperature-ramp MD simulations of pristine and functionalized N-carbophenes. We demonstrate that N-carbophenes remain stable up to temperatures above 1000 K. The phase-change onset temperatures decrease as the N-phenylene chain length increases in pristine N-carbophenes, attributed to increasing antiaromaticity in the central phenylene segments, thereby contributing to the foundational understanding of aromatic versus antiaromatic bonding in 2D carbon networks, a topic of considerable interest in theoretical chemistry. Pristine N-carbophenes exhibit negative area thermal expansion (NATE), whereas functional groups modulate this, leading to either negative or positive expansion. Functional groups remain stably bonded well above the transition temperature. We also show that a temperature-induced phase transition from graphenylene (2-carbophene) to {\gamma}-graphyne is possible. Our results provide upper bounds on N-carbophene stability, clarify the relationships between structure and thermal properties, and identify a new transformation pathway. These results will have applications in tunable band gaps, porous architectures, or chemically accessible sites.
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All authors Chad E. Junkermeier, Kat Lavarez, R. Martin Adra, Valeria Aparicio Diaz, Heather Osterstock, Pal Casinto, M. Verano, Ricardo Paupitz, Adri C. T. van Duin
Strongly Correlated Electrons
Is altermagnetism in vanadium oxychalcogenides a lost cause?
Bishal Thapa, Po-Hao Chang, Kirill Belashchenko et al. (+1 more)
Vanadium-based oxychalcogenide compounds with the inverse Lieb-
lattice (ILL) structural pattern have recently been proposed as candidate altermagnets (AM). However, early studies postulated
ferromagnetic interlayer coupling, a critical requirement for preserving the bulk AM state. Here we present a systematic survey of the complete AV2Q2O family (A = K, Rb, Cs; Q = S, Se, Te) in terms of their
magnetic ordering and interlayer coupling. While intralayer exchange interaction favors AM ordering in a single ILL layer across the entire family, the relatively weak interlayer coupling in most cases favors Kramers-degenerate
antiferromagnetic order with a doubled
magnetic unit
cell. This means that most stoichiometric bulk materials, including the previously proposed candidate KV2Se2O, are not altermagnetic, with CsV2Te2O being the only exception. Using hole doping to simulate alkali vacancies, we show that realistic deviations from stoichiometry do not change the
magnetic ground state in these compounds.
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All authors Bishal Thapa, Po-Hao Chang, Kirill Belashchenko, Igor I. Mazin