Organizing Principles for Moiré Quantum MatterMoiré flat bands in van der Waals bilayers are usually discussed through a small set of mechanisms associated with the Γ and K valleys of hexagonal crystals, and more recently with M-valleys…Qiaoling Xu, Yifan Gao, Tao Zhang et al.·Jul 27, 2026SaveLearn
A flexible kinetic Monte Carlo framework for GaN molecular beam epitaxy with adaptive on-the-fly barrier evaluationWe present a lattice-based kinetic Monte Carlo (KMC) framework for simulating GaN(0001) growth by molecular beam epitaxy. The framework captures the key microscopic processes governing epitaxial…Sajid Ali, Norbert Krause, Carla Verdi·Jul 27, 2026SaveLearn
Growth and characterization of planar hexagonal Ge on CdSHexagonal group-IV semiconductors have attracted increasing interest owing to their unconventional electronic and optical properties compared to the cubic diamond phase. However, the stabilization of…Andrea Besana, Veronica Regazzoni, Marco Faverzani et al.·Jul 27, 2026SaveLearn
A General Model of Interfacial Chemical Equilibrium in Phase-Field MethodWe report a new approach to interfacial equilibria among multiple solution phases in the phase-field method. It employs auxiliary non-conserved variables to describe the composition differences among…Yanzhou Ji, Long-Qing Chen·Jul 27, 2026SaveLearn
Quantum oscillation fingerprints of altermagnetism in hole-doped RuO2Altermagnetism, characterized by its ferromagnetism-like spin-splitting band structure and antiferromagnetism-like magnetic order, has garnered considerable attention recently. Although hole doping…Yuchi Yang, Yusheng Hou·Jul 27, 2026SaveLearn
Neural RHEED alignment with limited training data during CdTe MBE growthWe introduce a data-efficient neural-vision assisted method to automate crystallographic alignment during molecular beam epitaxy (MBE) growth. Trained on reflection high-energy electron diffraction…Bartłomiej Turowski, Jakub J. Meixner, Róża Dziewiątkowska et al.·Jul 27, 2026SaveLearn
Hybrid-parity sliding multiferroicsIn this work, we introduce a class of hybrid-parity sliding multiferroics in which the spontaneous ferroelectric polarization is coupled to certain nonrelativistic spin splitting components through…Zhenzhou Guo, Jiangtao Yu, Shibo Fang et al.·Jul 27, 2026SaveLearn
Aligning Heterogeneous DFT Datasets: A Graph Neural Network Approach to Cross-Functional Formation EnergiesHeterogeneous density functional theory (DFT) calculations, particularly plane-wave implementations, introduce systematic formation energy errors ranging from tens to hundreds of meV/atom, depending…Yidong Huang, Tenglong Lu, Hanwen Kang et al.·Jul 27, 2026SaveLearn
Catalyst Diffusion Transformer: Generative Inverse Design of Heterogeneous CatalystsThe vast chemical design space and complex, interdependent design variables make catalyst discovery for targeted properties highly labor- and resource-intensive. Although generative models have…Hayoung Doo, Dong Hyeon Mok, Seoin Back et al.·Jul 27, 2026SaveLearn
Square Net TaSiAs Nanowires with Topological Surface Conduction and Linear MagnetoresistanceSquare-net topological materials exhibit various interesting properties arising from the interplay of their structural diversity, topologically protected bands and different possible electronic…Anand Roy, Ofek Goldreich, Guy Ohad et al.·Jul 27, 2026SaveLearn
Atomic-scale phase-field modeling with dopants: Stochastic self-consistent harmonic approximation with fractional site occupancyPhase-field modeling has achieved great success in predicting pattern formation in materials, such as the formation of ferroelectric domains. However, because it is typically based on continuum…Kairi Masuda, Yu Kumagai·Jul 27, 2026SaveLearn
Interaction-driven electronic ferroelectricity in van der Waals heterostructuresStrong electronic correlations in narrow-band systems provide a promising route to realize emergent quantum phases. While ferroelectricity in van der Waals materials is typically associated with…Ziying Wang, Ana Vera Montoto, Mohammad Amini et al.·Jul 27, 2026SaveLearn
Recrystallisation phenomena in an ultrafine-grained Al-Mg-Si alloy revealed by correlative in situ EBSD and TEM heatingUltrafine-grained (UFG) aluminium alloys are promising lightweight structural materials for space applications, where a high grain-boundary density can act as sinks for irradiation-induced defects.…Moritz Theissing, Sandra Gonzaga, Patrick Willenshofer et al.·Jul 27, 2026SaveLearn
Nature of Cr Segregation in FCC to BCC quenched Fe-12Cr Alloy, with Post-Quenching Heat Treatment: A Positron Annihilation StudyThe Fe-Cr binary alloy is a model system for ferrtitic/martensitic steels. Cr clustering instigated loss of ductility, is one of the influential factors to deteriorate the alloys, and its severity…S. Hari Babu, V. R. Reddy·Jul 27, 2026SaveLearn
Optimal transition states for polaron hopping transport without supercellsPolaron formation localizes charge carriers and drives a crossover from band-like to hopping transport in materials. Hopping dynamics can be obtained from DFT supercell calculations of transition…Vasilii Vasilchenko, Matteo Giantomassi, Samuel Poncé et al.·Jul 27, 2026SaveLearn
Electrochemical and thermal control of continuous phase transitions in P2-NaxNi1/3Mn2/3O2Sodium layered oxides often undergo phase transformations involving ordering or disordering of Na+ upon desodiation, i.e., when cycled as a battery electrode. Accurately characterizing these phases…Dylan A. Edelman, John Cattermull, Jue Liu et al.·Jul 27, 2026SaveLearn
Bridging Crystal Structure and Material Properties via Bond-Centric DescriptorsAlthough chemical bonding is the fundamental mechanistic bridge connecting atomic structure to macroscopic material properties, current data-driven materials science largely treats it as an implicit…Jian-Feng Zhang, Ze-Feng Gao, Xiao-Qi Han et al.·Jul 27, 2026SaveLearn
Region-Resolved Interface Descriptors in III-nitride-nanocluster photocatalystsUnderstanding how nanocluster cocatalysts modify the electronic structure of III-nitride surfaces is central to the rational design of efficient photocatalytic interfaces. Here, we introduce a…Shuaishuai Yuan, Gunther G. Andersson, Gregory F. Metha et al.·Jul 27, 2026SaveLearn
Bayesian Parameter Estimation for Predictive Modeling of Illumination-Dependent Current-Voltage CurvesMachine learning enables rapid estimation of material parameters in solar cells via neural-network-based surrogate models. However, the reliability of extracted parameters depends on underlying…Eunchi Kim, Thomas Kirchartz·Jul 27, 2026SaveLearn
In situ Gas-Cell Electron Microscopy Reveals Pressure-Selected Restructuring Pathways in AuRu Ammonia CatalystsBimetallic catalysts provide new routes toward sustainable ammonia synthesis, but the nanoscale structural dynamics under reaction-relevant conditions remain poorly understood. Here, we combine in…Amy S. McKeown-Green, Parivash Moradifar, Zisheng Zhang et al.·Jul 27, 2026SaveLearn
Accelerating discovery of infrared nonlinear optical materials with large shift current via high-throughput screeningDiscovering nonlinear optical (NLO) materials with strong shift current response, particularly in the infrared (IR) regime, is essential for next-generation optoelectronics yet remains highly…Aiqin Yang, Dian Jin, Mingkang Liu et al.·Jul 27, 2026SaveLearn
Construction of minimal integrity basis for anisotropic hyperelasticity via structural tensorsWe present minimal integrity bases for all common anisotropies in hyperelasticity via the structural tensor concept, which can be used to formulate any algebraic invariant function in the elements of…Brain M. Riemer, Jörg Brummund, Karl A. Kalina et al.·Jul 27, 2026SaveLearn
Oxygen-induced Fe surface segregation at the L10-FePd(001)/graphene heterointerface for spintronics devices: a first-principles studyWe theoretically investigate the atomic-scale structure of the heterointerface formed between the (001) surface of the L10-ordered iron palladium (FePd) intermetallic alloy and graphene (Gr),…Mitsuharu Uemoto, Naohiro Matsumoto, Ryusuke Endo et al.·Jul 27, 2026SaveLearn
Elemental Germanium Phase-Change MemoryPhase-change memory (PCM) is a mature technology for fast, scalable, non-volatile data storage, with applications spanning embedded memory, as well as in-memory and neuromorphic computing. PCM…Till Zellweger, Marko Mladenović, Kevin Portner et al.·Jul 26, 2026SaveLearn
Observation of correlation-driven topological transport and robust ferromagnetism in 2D CrS2The realization of correlated layered magnets hosting robust ferromagnetism with emergent topological transport remains a key challenge in quantum materials. Here we report the first catalyst-free…Sk Md Obaidulla, M. Nur Hasan, Dayal Das et al.·Jul 26, 2026SaveLearn