Total-energy-assisted Tight-binding Method Based on Density Functional Theory - Design Principles toward Transferability and ExtrapolationThe previously proposed tight-binding method derived from the total energy has been extended within the local density approximation (TE-TB method; J. Phys. Soc. Jpn. 87, 064802 (2018)). Unlike the…Takeo Fujiwara, Yoshiro Nohara, Susumu Yamamoto·Sep 15, 2026SaveLearn
Application of Regional Chemical Potential Analysis to Si Adsorption on the Diamond (001) SurfaceAdsorption of carbon dimers and Si atoms on the reconstructed diamond (001) surface is inves- tigated using density functional theory and regional chemical potential (RCP) analysis. We first…Masahiro Fukuda, Arath E. Marin Ramirez, Yoshiaki Sugimoto et al.·Sep 15, 2026SaveLearn
Nonlinear Photocurrent Spectroscopy and Polarization-Tunable Shift Current in the Layered Semiconductor CuScP2S6The class of layered metal thiophosphates and selenophosphates are emerging as promising candidates for non-linear photonic and optoelectronic applications. Here we report one-photon absorption (1PA)…Alexander M. Blackston, Md Kazi Rokunuzzaman, Ryan P. Siebenaller et al.·Sep 15, 2026SaveLearn
Origin and Reduction of Coercive Fields in ZnO-based Wurtzite FerroelectricsWurtzite ferroelectrics offer a route to semiconductor-compatible non-volatile devices, but their large coercive fields (Ec) constrain the operating window between polarization reversal, leakage…Abhijeet Dhakane, Alireza Sepehrinezhad, William Prudnick et al.·Sep 15, 2026SaveLearn
Exotic centrosymmetric phase of acentric urea under high pressureUrea is a simple prototype supramolecular crystal that exhibits rich polymorphism at low pressure due to broken and restored N-H-O hydrogen bonds. The high pressure polymorph (phase V') of…Haw-Tyng Huang, Yedukondalu Neelam, Mei-Shuan Cheng et al.·Sep 15, 2026SaveLearn
Orbital-resolved superexchange and topological magnon bands in MXene Fe2CMagnetic MXenes are promising candidates for future spintronics due to their intriguing properties. Nevertheless, the topological properties of magnon bands and superexchange mechanism remain…Qiang Gao, Wei Wang, Shaojin Qi et al.·Sep 15, 2026SaveLearn
Symbolic Ensemble Learning Enables Discovery of Fast Accurate Physics-Based Interatomic PotentialsMachine learning has transformed materials simulation by delivering force fields with ab initio accuracy, yet bridging the gap between high-dimensional regression and physical interpretability…Bilvin Varughese, Aditya Koneru, Adil Muhammad et al.·Sep 15, 2026SaveLearn
Scaling LLM Agents for Materials Design through Hierarchical Collective ReasoningMaterials design must reconcile competing functional requirements with stability and synthesis constraints. Generative models can produce stable, novel crystals, but accommodating detailed…Jaehwan Choi, Yousung Jung·Sep 15, 2026SaveLearn
Optical properties of single-crystal As2Se3 from first principlesCrystalline As2Se3 is a promising layered chalcogenide for mid-infrared photonics and optoelectronic applications, yet its fundamental electronic and optical properties remain debated. This paper…Juan J. Meléndez·Sep 15, 2026SaveLearn
Full Minimal Coupling All-Electron Real-Time TDDFT for X-Ray-Matter InteractionsStandard real-time time-dependent density functional theory (RT-TDDFT) couples light to matter through a spatially uniform (dipole) vector potential, an approximation that breaks down in the X-ray…Daniel Schacher, Tod A. Pascal, Craig P. Schwartz et al.·Sep 14, 2026SaveLearn
Domain-wall energy governs coercivity in ordered and disordered additively manufactured Fe--49Co--2VAdditively manufactured soft-magnetic Fe--Co is consistently harder than wrought material of the same composition, and controlling that excess is the central obstacle to printing electrical machines…Dennis Boakye, Chuang Deng·Sep 14, 2026SaveLearn
Breaking the Wiedemann-Franz limit in thermoelectrics via separated flat bandsControlling the charge and spin degrees of freedom of electrons in solids has been at the heart of condensed-matter science for centuries. One hallmark of metallic conduction is the Wiedemann-Franz…Illia Serhiienko, Fabian Garmroudi, Stefan Enzner et al.·Sep 14, 2026SaveLearn
Two-Dimensional Materials toward CMOS-Compatible Scalable Quantum HardwareManufacturability is one of several constraints on developing solid-state quantum processors, along with qubit performance, control, connectivity, cryogenic operation, and fault tolerance. Chemical…Mara Lieberegts, Ye Wang·Sep 14, 2026SaveLearn
An Open-Source Hardware and Software Toolkit to Enable Agentic RHEED-Guided Thin-Film SynthesisReflection high-energy electron diffraction (RHEED) provides rich information about evolving surfaces during thin-film growth, but non-automated, operator-dependent alignment and fragmented analysis…Asraful Haque, Christopher M. Rouleau, Rama K. Vasudevan et al.·Sep 14, 2026SaveLearn
High-Temperature Hydrogen Sensors Based on Gallium Oxide Heterojunction DiodesLong-term, high temperature operation of Ga2O3 devices is a crucial hurdle that must be overcome before widespread adoption of the technology can be achieved, but is largely absent from the overall…William A. Callahan, Kingsley Egbo, Anna Sacchi et al.·Sep 14, 2026SaveLearn
Microstructure-Resolved Impedance Modeling of Solid-State BatteriesSolid-state batteries (SSBs) with solid electrolytes (SEs) are attracting substantial investment from the automotive industry to enable fast-charging and safer next-generation electric vehicles. The…Kaniza Islam, Noriko Katsube, Yanzhou Ji·Sep 14, 2026SaveLearn
How Accurately Can We Describe Spin Crossover?The complicated physicochemical properties of metal complexes that exhibit thermal spin crossover make it difficult for routine electronic structure calculations to yield an accurate transition…Angel Albavera-Mata, Daniel Mej{í}a-Rodr{í}guez, Niranjan Govind et al.·Sep 14, 2026SaveLearn
Proximity-induced charge density waves in a moiré heterobilayerTwisted heterobilayers of two-dimensional materials have emerged as a platform for studying emergent phases of matter. In this work, we investigate charge density waves (CDW) in a twisted…Christopher T. S. Cheung, Arash A. Mostofi, Johannes Lischner·Sep 14, 2026SaveLearn
Freestanding Antiferromagnetic Oxide Membranes: Synthesis and Characterization of Cr2O3Antiferromagnetic (AFM) insulators stand out as a promising class of materials for fast switching, energy-efficient magnon-based technology, but our understanding of how to tune these properties with…Ella Blake, Tiffany C. Wang, Yi Cui et al.·Sep 14, 2026SaveLearn
Twin Domains in Van der Waals Quaternary OxidesOptical anisotropy is the basis for many intriguing phenomena in van der Waals materials, including hyperbolic polaritons and extreme birefringence. Stacking and twisting van der Waals materials…Dorothée S. Mader, Niels Brumby, Xiaosheng Yang et al.·Sep 14, 2026SaveLearn
The Case Against Hall-Petch Hardening in High Entropy Carbide CeramicsGrain size is often used with the Hall-Petch relationship to justify differences in hardness in ceramic materials. Herein, hardness does not vary systematically with grain-size for fully dense,…Ali Sarikhani, Ana C. Feltrin, Gregory E. Hilmas et al.·Sep 14, 2026SaveLearn
Beyond binary at submicron dimensions: crossed-ellipse MTJ free layers as multi-state cells for spintronic crossbarsSpintronic crossbars are promising hardware platforms for energy-efficient neuromorphic computing, but conventional magnetic tunnel junctions (MTJs) are binary, limiting the information density and…Arup Ghosh, Ariel Zaig, Colin Ducarme et al.·Sep 14, 2026SaveLearn
Gate-tunable magnetic damping in van der Waals HeterostructuresActive control of magnetic damping is a crucial capability for the development of low-power, tunable spintronic devices. In this work, we demonstrate that the intrinsic magnetic damping of 2D…Lukas Cvitkovich, Klaus Zollner, Jaroslav Fabian·Sep 14, 2026SaveLearn
Effect of Near-surface Thermal Spikes on Radiation Hardness of Gallium OxideGallium oxide (Ga2O3) stands out as an extraordinary high radiation-tolerant semiconductor, because its lattice displacements induce polymorph transitions, holding material crystalline…Tomás Fernández Bouvier, Umutcan Bektas, Alexander Azarov et al.·Sep 14, 2026SaveLearn
From bending to stretching driven peeling of heterogeneous adhesivesWe study theoretically the peeling behavior of adhesives. Adopting a fracture mechanics approach, we derive the equation of motion of the adhesion front propagating at the interface between the…Laurent Ponson·Sep 14, 2026SaveLearn