Competition between local magnetic disorder and altermagnetism in doped FeSb2Recent experimental reports suggest that the narrow-gap nonmagnetic semiconductor FeSb2 can be transformed into an altermagnetic metal through Co doping (Co0.15Fe0.85Sb2), or into a…Enrico Di Lucente, Michele Simoncelli·Aug 11, 2026SaveLearn
Accelerated Discovery of Materials with Extreme Work Functions through Uncertainty-Aware Multi-Fidelity ScreeningWork function plays a pivotal role in technologies ranging from energy conversion and electronics to catalysis. In this work, we integrated machine learning (ML) with multi-fidelity screening to…Jun Meng, Ryan Jacobs, Rehan Kapadia et al.·Aug 11, 2026SaveLearn
Oxygen K-edge X-ray Absorption Spectroscopy Database for NMC811 Layered Cathode MaterialsX-ray absorption spectroscopy (XAS) probes the local chemical environment of the absorbing atom and is one of the most powerful characterization techniques for battery materials. Here we present a…Jian He, Bowen Xiu, Feng Ryan Wang et al.·Aug 11, 2026SaveLearn
Oscillation modes of skyrmion strings in a ferromagnetic filmIt is shown that a skyrmion string in a ferromagnetic film consisting of N atomic layers exhibits flexural oscillations at eigenfrequencies |ωm|=(4J'S/)2[πm/(2N)], where…Eugene M. Chudnovsky, Dmitry A. Garanin·Aug 11, 2026SaveLearn
High-pressure electride superconductor Li5N for multifunctional applications: A theoretical insight into the physical propertiesThis study aims to unveil the physical properties of multifunctional Li5N electride under high pressure in the range of 150-350 GPa through first principles analysis within the density functional…M. Abdul Hadi Shah, S. H. Naqib·Aug 11, 2026SaveLearn
Multi-scale modeling of high strain rate deformation and spall fracture in poly-crystalline metalsThis thesis utilizes a multiscale method by connecting molecular dynamics (MD) based information to hydrodynamic macroscopic calculations for investigating the shock response and spallation of…S Madhavan·Aug 11, 2026SaveLearn
Enhanced Screening in Epitaxial Graphene via Nearly Free-Electron Metal IntercalationGraphene exhibits extraordinarily high carrier mobility, making it a promising platform for next-generation electronics. Scalable growth on SiC, however, suffers from limited dielectric screening at…Cedric Schmitt, Lukas Gehrig, Jonas Erhardt et al.·Aug 11, 2026SaveLearn
Construction of 3D-Ferroelectric Polarization Microstructure and Detection of Polarization Invariants under Induced Flexoelectric StrainsFerroelectric thin films that are heterophased and polycrystalline possess strain sensitive piezoelectric behavior. However, a direct insight into polarization orientations within a given grain and…Sabarigresan Murugan, Vaishnavi S M, Ranjith Ramadurai·Aug 11, 2026SaveLearn
Machine-learning approach for the phase stability and mechanical properties of disordered alloys at finite temperatureThe prediction of stable alloys forming solid-state solutions across large portions of the composition space is a serious theoretical challenge, since one has to evaluate the Gibbs free energy,…Rutchapon Hunkao, Urvesh Patil, Stefano Sanvito·Aug 11, 2026SaveLearn
Universal Density Control of Surface Reconstruction in Two-Dimensional MetalsWe identify a unified thickness criterion for surface reconstruction in ultrathin metal sheets. The critical thickness is governed by the change in surface atomic density upon reconstruction:…Jinyuan Yang, Xiaoliang Zhong·Aug 11, 2026SaveLearn
Metallic Bonding-Driven Elastic Softness and Optical Response in the Mg-Rich Laves-Phase LaMg2A systematic first-principles investigation of the structural, electronic, mechanical, and optical properties of the cubic C15 Laves-phase intermetallic compound LaMg2 is performed within density…Farjana Mou, S. M. Nazmus Shakib Pias, M A Islam et al.·Aug 11, 2026SaveLearn
On the Importance of Geometric Nonlinearity and Temperature-Dependent Properties in Multi-Material Thermo-Mechanical Topology OptimizationThermo-mechanical compliant devices are commonly designed with small-strain linear elasticity and temperature-independent material properties, even though they might operate hundreds of kelvin above…Shirin Hosseinmardi, Xiangyu Sun, Ramin Bostanabad·Aug 11, 2026SaveLearn
Helimagnetism from competing intra- and interchain interactions in CrBr2 and CrI2CrBr2 and CrI2 are promising platforms for studying the effect of dimensionality on magnetic order, having been isolated in a 3-, 2-, and 1-dimensional form as bulk crystals, monolayers, and…John A. Schneeloch, Matthew B. Stone, Zachary Morgan et al.·Aug 10, 2026SaveLearn
Balanced electron and phonon heat transport in metallic -TaNMost materials with high thermal conductivity belong to one of two classes: metals, where heat is carried predominantly by electrons, and insulators, where heat transport is dominated by the phonon…Sungyeb Jung, Hongze Li, Yudan Li et al.·Aug 10, 2026SaveLearn
Revealing the Atomic Structure of NiO/Ga2O3 InterfacesNiO/Ga2O3 heterojunctions have garnered significant attention for use in power electronics due to the ultrawide bandgap and wafer-scale availability of Ga2O3 and the controllable…Michelle A. Smeaton, Krishna Acharya, Anna Sacchi et al.·Aug 10, 2026SaveLearn
Light Polarization Sensitive Transistor Action in the van der Waals ferroelectric 4H-SnS2Van der Waals (vdW) ferroelectric semiconductors provide a unique platform for exploring the interplay between spontaneous polarization, electronic transport, ion migration, and photocarrier…Abhishek Bajgain, Rabindra Basnet, Subhashree Chatterjee et al.·Aug 10, 2026SaveLearn
MXene with Janus Structure at Transition metal site -A route to Emergent PropertiesMotivated by the discovery of bimetallic MXene compounds with Janus metal sites, we investigate Janus MXenes TiM"CO2, where M" = Mo, W. Our computational analysis reveals that broken…Rajdeep Biswas, Tanusri Saha Dasgupta·Aug 10, 2026SaveLearn
Solver-Agnostic Implementation of Atom-Informed Thermal Conductivity Fields in Continuum Heat-Flow SimulationsA recent work introduced the Simulator Collection for Atomic-to-Continuum Scales (SCACS) toolkit, a framework for improving finite element predictions of heat flow by mapping atom-resolved thermal…W. Downs, C. Ugwumadu, M. Ali et al.·Aug 10, 2026SaveLearn
Cell Natural Orbitals in Quantum MaterialsUnderstanding correlated quantum matter starts with an accurate model of the single-particle states that interact at low energies: their dispersion, band geometry, orbital content and charge density.…Harshitra Mahalingam, Nishchhal Verma, Daniel Muñoz-Segovia et al.·Aug 10, 2026SaveLearn
Numerical modeling of microstructure evolution in nanocrystalline alloys - grain boundary segregation, solute drag and mechanicsNanocrystalline (NC) alloys hold much promise as structural alloys due to their superior mechanical properties over traditional coarser grained microcrystalline alloys. Strength of metallic alloys is…Prakarsh Pandey, Shiva Rudraraju·Aug 10, 2026SaveLearn
AES-Debye: an Accurate, Efficient, and Scalable Engine for Debye Scattering CalculationsTotal scattering models are essential for characterizing the structure and disorder of nanoscale materials. The Debye scattering equation (DSE) provides a rigorous route to elastic total scattering,…Navid Panchi, Sebastian Kuckuk, Markus Wittmann et al.·Aug 10, 2026SaveLearn
Substrate-dependent thermally driven morphological evolution of Pt0.9Ni0.1 thin films on sapphire and langasiteWe examine the thermal evolution of 100-nm-thick Pt0.9Ni0.1 alloy films on sapphire and langasite substrates with a 10-nm Zr adhesion layer. Sequential vacuum annealing from room…M. Awais Fiaz, M. Greenslit, R. J. Lad et al.·Aug 10, 2026SaveLearn
Spatially resolved elastic strain and lattice rotation at threading dislocations in HgCdTe/CdZnTe epilayers by dark-field X-ray microscopyThreading dislocations (TDs) propagating from a Cd1-yZnyTe (CZT) substrate into a liquid-phase-epitaxy Hg1-xCdxTe (MCT) epilayer set the minority-carrier lifetime and dark-current…C. Yildirim, A. Benhadjira, P. Ballet et al.·Aug 10, 2026SaveLearn
Polar-vortex-driven interfacial strain coupling in PbTiO3/SrRuO3 HeterostructuresInterfacial coupling in oxide heterostructures is a central problem in condensed-matter physics, as it typically emerges at the atomic scale through local interactions mediated by lattice…S. A. Raza, V. A. Stoica, H. Zheng et al.·Aug 10, 2026SaveLearn
Predictive Simulation of Interphases on Li Metal SurfaceInterphases remain the least understood components in advanced batteries. Although their properties dictate whether a new battery chemistry could perform as designed, there has never been a reliable…Xinyu Li, Jingxuan Ding, Daniel C. Hannah et al.·Aug 10, 2026SaveLearn