Light-induced atomic motion in ionic crystalsAtomic motion in solids is conventionally driven by elastic collisions between ionizing particles and atoms, which transfer momentum and induce lattice displacements. In this work, we demonstrate a…Jacob C. Warming, Simon P. S. Jessen, Emma A. Husted et al.·Aug 28, 2026SaveLearn
Charge transfer and competing symmetry breaking drive orbital reconstruction and emergent ferromagnetism in insulating oxide superlatticesElectron correlation, hopping, and ligand-to-metal charge transfer collectively lead to diverse electronic and magnetic phenomena in 3d transition-metal oxides, where directional d orbitals make…Nandana Bhattacharya, Ranjan Kumar Patel, Siddharth Kumar et al.·Aug 28, 2026SaveLearn
Band-like Carriers in a Soft, Anharmonic Lattice: Lead-Halide PerovskitesLead-halide perovskites APbX3 present a striking dichotomy: they exhibit band-like electronic transport despite their exceptionally soft and anharmonic lattices. Optically and electrically, they…Young Mi Lee, Inhee Maeng, Jinwoo Park et al.·Aug 28, 2026SaveLearn
uMOF: A Universal Database, Benchmark, and Machine Learning Interatomic Potentials for Metal-Organic FrameworksFoundation machine learning interatomic potentials (MLIPs) deliver near-ab-initio accuracy at a fraction of the computational cost, yet their promise for Metal-organic Frameworks (MOFs) remains…Théo Jaffrelot Inizan, Prathami Divakar Kamath, Alin Marin Elena et al.·Aug 28, 2026SaveLearn
Ionization Energies, Electron Affinities, Bandgaps, Exciton Binding Energies, and Polarization Energies of Orientation-Controlled Picene, [6]-Phenacene, and [7]-Phenacene Thin FilmsPhenacenes, in which benzene rings are fused in a zigzag manner, are chemically robust π-conjugated hydrocarbons of interest for organic electronic applications and superconductivity. However,…Rintaro Makino, Mihiro Kubo, Keiichirou Yonezawa et al.·Aug 28, 2026SaveLearn
Compositionally Complex CeramicsThe development of high-entropy ceramics (HECs) over the past decade has extended the high-entropy concept to a diverse range of oxides, borides, silicides, carbides, nitrides, fluorides, silicates,…Jian Luo·Aug 28, 2026SaveLearn
Electronic structure, magnetic interactions, and magnonics of 2D trichloride materialsUsing advanced density functional theory, this study demonstrates the robust thermodynamic, structural, and dynamical stability of pristine, 3d-doped (Ti, Cr), and 4f-doped (Ce) transition metal…Krishna Prasad Chapai, Yogendra Limbu, Gopi Chandra Kaphle et al.·Aug 27, 2026SaveLearn
Dilute-Limit Defect Displacements Enabled by Brillouin-Zone SamplingDefects and their interaction with the semiconductor host lattice play an essential role in a variety of technologies. When a defect transitions between two electronic states, the lattice distorts in…Mark E. Turiansky, John L. Lyons, Noam Bernstein·Aug 27, 2026SaveLearn
Efficient perturbations for basin hopping in amorphous glassesEfficient exploration of the complex potential-energy landscapes of amorphous materials is central to computational structure discovery and refinement. Conventional Monte Carlo, reverse Monte Carlo,…Coraline Du, Hye Sol Kim, Scott C. Warren·Aug 27, 2026SaveLearn
First-Principles DFT Study of Ferroelectric-to-Antiferroelectric Phase Transitions in LiTaO3 under Electric Boundary ConditionsFerroelectric and antiferroelectric phases of LiTaO3 compete under different electric boundary conditions. First-principles density-functional calculations show that the high-symmetry reference…Eva Greene, Shaohui Qiu·Aug 27, 2026SaveLearn
LDA-1/2 for Molecular Systems: A Real-Space Finite-Element Benchmark on the GW100 SetThe LDA-1/2 method provides an efficient correction to semilocal density functional theory for improving ionization energies and band gaps, yet its application to molecular systems has remained…Dongming Li, Niamh Matthews, Qingchuan Sang et al.·Aug 27, 2026SaveLearn
Physics-informed learning for the inverse problem in resonant ultrasound spectroscopyInferring elastic constants from resonant ultrasound spectra is a nonlinear and typically overdetermined inverse problem based on finite spectral data. We formulate the Rayleigh-Ritz inverse problem…Alejandro Cubillos Muñoz, Manuela Rivas, Julian Rincon·Aug 27, 2026SaveLearn
Atomistic Indicators of the Ductile-to-Brittle Transition in Polycrystalline Tungsten: Temperature and Rhenium Effects on Crack-Tip PlasticityThe fracture response of body-centered-cubic tungsten is governed by competition between crack-tip instability and dislocation-mediated plastic accommodation. Molecular dynamics (MD) simulations are…Divyesh Mistry, Avik Mahata·Aug 27, 2026SaveLearn
Compiling Chemical Knowledge into Executable Descriptors for Materials PredictionMaterials prediction depends critically on how scientific knowledge is represented, yet many governing considerations exist only as natural-language heuristics that conventional learners cannot use.…Jaehwan Choi, Kunik Jang, Seongmin Kim et al.·Aug 27, 2026SaveLearn
Ab initio Modeling of MoS2/Oxide Device Interfaces with Machine Learned Electronic StructuresWe introduce a new ab initio approach to simulate semiconductor devices that integrates scalable machine-learned (ML) electronic structure models with an advanced quantum transport (QT) solver. The…Manasa Kaniselvan, Mauro Dossena, Denghui Lu et al.·Aug 27, 2026SaveLearn
Exact branch-transfer criterion for common-mode Thomson heat cancellation in thermoelectric couplesThermoelectric p- and n-type legs are commonly paired by matching their Seebeck magnitudes, although a cooler responds to heat transported through its complete electrical and thermal network. We…Peng Kang, Da Wan, Shulin Bai et al.·Aug 27, 2026SaveLearn
Temperature dependence of the charge density from first principles: application to the (222) forbidden reflection in siliconForbidden reflections (FRs) in X-ray diffraction have inherently weak intensity and have long been studied, in particular in semiconductors like silicon. They serve as sensitive probes of symmetry…Jean Paul Nery, Raveena Gupta, Olle Hellman et al.·Aug 27, 2026SaveLearn
Coupled anisotropic weak topological states and Floquet mixed-parity altermagnetism in two-dimensional Su-Schrieffer-Heeger modelsSu-Schrieffer-Heeger (SSH) topological systems and altermagnetic (AM) states are two important research areas in condensed matter physics. Realizing the coupled states between the SSH lattices and AM…Kunyuan Feng, Xibin Liu, Chenchen Liu et al.·Aug 27, 2026SaveLearn
Grain Boundary Phase Transitions Enable Diffusionless Climb of DisconnectionsDislocation-grain boundary (GB) interactions govern the mechanical response of polycrystalline materials by controlling dislocation absorption, transmission, and interfacial plasticity. While…Md Sharier Nazim, Giacomo Po, Nikhil Chandra Admal·Aug 27, 2026SaveLearn
3D Cloud Component Analysis of Atomic StructuresWe present a method for decomposing atomic structures into physically meaningful components by converting discrete atomic coordinates into continuous three-dimensional density fields. Each element is…Pai Li·Aug 27, 2026SaveLearn
Benchmarking of Fast and Interpretable UF Machine Learning PotentialsMachine learning interatomic potentials (MLIPs) have emerged as a powerful alternative to density functional theory (DFT) for molecular dynamics simulations, offering near-DFT accuracy at a fraction…Pawan Prakash, Sam Dong, Richard G. Hennig·Aug 27, 2026SaveLearn
Grain-Boundary Premelting in High-Entropy Transition Metal CarbidesGrain-boundary segregation and thermally induced interfacial disordering were investigated in four high-entropy transition metal carbides using Monte Carlo (MC) sampling and molecular dynamics (MD)…Marium M. Mou, Caleb Schenck, Samuel E. Daigle et al.·Aug 27, 2026SaveLearn
Crystal Structure Prototype Identification via Element-Mapped Rotation-Invariant DescriptorsWe present a method for identifying crystal structure prototypes from local atomic environments. A center atom and its neighbors within a distance-normalized cutoff are mapped to anonymous element…Pai Li·Aug 27, 2026SaveLearn
Data-efficient crack quantification in lithium-ion cathodes using foundation model transferBattery lifetime is central to sustainable electrification, yet the particle cracking that drives lithium-ion cathode aging is hard to measure: quantitative microscopy of this degradation is…Thorsten Tegetmeyer-Kleine, Thomas Schmitt, Phillip Aquino et al.·Aug 27, 2026SaveLearn
Emergent Skyrmion Hall Effect in d-wave Altermagnets at Finite TemperatureAltermagnets combine compensated magnetic order with unconventional symmetry-dependent responses, offering a promising platform for spintronic applications. Here, we show that a voltage-controlled…Tingting Liu, Bingyu Sun, Fengyue Zhu et al.·Aug 27, 2026SaveLearn