Numerical exploration on unveiling the photovoltaic potential of MgXS3(X = Ti, Zr, Hf) chalcogenide perovskitesLead-free chalcogenide perovskites offer a nontoxic and thermally robust path beyond Pb-based perovskite solar cells (PSCs), but their device-level behavior in realistic three-dimensional geometries…Md. Mizanur Rahman, Md. Nahid Hasan, Tanvir Ahmed et al.·Jul 22, 2026SaveLearn
A Thermodynamic-Limit Pinning Criterion for Two-Dimensional Structural SuperlubricityIncommensurability and elastic reconstruction do not by themselves define a structurally superlubric phase. We define fully sliding and pinned zero-temperature phases by $A∞τ…Li Wang, Yunjie Ye·Jul 22, 2026SaveLearn
Analytical Retrieval of Material Parameters in Monolayer Transition-Metal Dichalcogenides Based on a Solvable Exciton ModelWe develop an analytical procedure to retrieve fundamental material parameters of monolayer transition-metal dichalcogenides from optical and magneto-optical exciton spectra, based on the solvable…Duy-Nhat Ly, Thanh-Son Nguyen, Ngoc-Tram D. Hoang et al.·Jul 22, 2026SaveLearn
Synergistic Interface Stability and High Room-Temperature Ionic Conductivity for Wide-Temperature All-Solid-State Batteries Based on Li6+xSixSb1-xS5I ElectrolytesSolid-state lithium-ion batteries (LIBs) are increasingly recognized for their exceptional energy density and safety. However, their widespread adoption is challenged by persistent issues such as…Liang Ming, Qizhiran Sun, Guanping Xu et al.·Jul 22, 2026SaveLearn
Raman spectroscopy of van der Waals topological magnet GdGaIWe report polarization-resolved Raman spectroscopy of a van der Waals compound GdGaI that is a candidate for excitonic insulators. By combining the symmetry analysis with density functional theory…Nan Jiang, Yijin Zhang, Yujie Xia et al.·Jul 22, 2026SaveLearn
Nitrospinics as a platform from orbital-torque memory to artificial intelligenceThe exploration of energy-efficient and functional spintronics has attracted considerable attention. Orbital transport has opened new pathways for current-induced torque generation beyond the…Prabhat Kumar, Gaurav Kumar Shukla, Yoshio Miura et al.·Jul 22, 2026SaveLearn
Mag4: An Automated First-Principles Workflow to Extract Magnetic Interactions, from Pair Couplings to Four-Spin Ring ExchangeChemists design magnetic materials through structure-property relationships built on pairwise exchange couplings J, now extracted routinely from first principles by energy-mapping. But wherever…Xavier Rocquefelte, Peter Blaha·Jul 22, 2026SaveLearn
First-principles electron-phonon scattering in real-time TDDFTReal-time time-dependent density functional theory provides a first-principles description of coherent electron dynamics in laser-driven solids, but its unitary formulation cannot capture the…Zhengwei Nie, Subhojit Pal, Marti Lüders et al.·Jul 22, 2026SaveLearn
Phonon-Mediated Thermal Transport in Nanocrystalline Silicon Using Machine-Learning Interatomic PotentialsUnderstanding phonon-mediated heat transport in structurally complex materials remains a central challenge for next-generation electronic and nanomechanical devices, where grain boundaries and…Houssem Rezgui, Catalina Coll Benejam, Clivia M. Sotomayor Torres et al.·Jul 22, 2026SaveLearn
Machine-learned dynamics of surface polarons at reduced oxide surfacesReducible oxides exhibit a rich interplay of electronic, structural, and chemical properties that underpins applications in catalysis, photovoltaics, batteries, and energy storage. This interplay is…Luca Leoni, Cesare Franchini·Jul 22, 2026SaveLearn
Data-Efficient Indentation Size Effect Correction in Steels Using Machine Learning and Physics-Constrained Neural NetworkShallow nanoindentation enables mechanical characterization of thin films, individual phases, and other volume-constrained materials, but the measured hardness is inflated by the indentation size…Radmir Karamov, Tagir Karamov·Jul 22, 2026SaveLearn
Systematic Study of Machine Learning Classification Algorithms of Zeolitic Imidazolate Framework PolymorphsZeolitic Imidazolate Frameworks (ZIFs) are a family of metal--organic frameworks that feature metal centers tetrahedrally linked to imidazole-based ligands and adopt zeolite-like topologies. ZIFs…Emilio Méndez, Léna Triestram, Dune André et al.·Jul 22, 2026SaveLearn
First-Principles Analysis of Chirality-Induced Spin Selectivity at Molecule-Metal Interfaces in PhotoemissionSpin-resolved photoelectron spectroscopy (PES) probes chirality-induced spin selectivity (CISS), yet it remains unclear whether the measured spin polarization reflects molecular chirality itself or…Amos Afugu, Gyanu P. Kafle, Zhen-Fei Liu·Jul 22, 2026SaveLearn
Ab initio Phase Diagram of Ta2O5Tantalum pentoxide (Ta2O5) is a polymorphic wide-bandgap semiconductor with outstanding dielectric properties and widespread use in optical and electronic technologies. Its rich structural diversity,…Yan Gong, Huimin Tang, Yong Yang et al.·Jul 22, 2026SaveLearn
Unraveling the defect landscape of wide-bandgap perovskites from electrical and photoelectrical characterization of thin films and solar cellsUnderstanding and controlling defect states in halide perovskites is critical to advancing their performance in solar cells, yet their complex defect landscape remains elusive. Charged defects in…L. Kopprio, J. Caram, S. Le Gall et al.·Jul 22, 2026SaveLearn
Interpretable Nanoporous Materials Design with Symmetry-Aware NetworksReticular frameworks hold promise for diverse sustainable applications, yet their immense chemical space limits efficient and systematic design. While machine learning provides a compelling pathway…Zhenhao Zhou, Salman Bin Kashif, Jin-Hu Dou et al.·Jul 22, 2026SaveLearn
Orbital Hall Effect Enables Field-Free Magnetization Reversal in Ferrimagnets without Additional Conversion LayerThe spin Hall effect (SHE) enables efficient electrical manipulation of magnetization through the spin Hall current (JSHE), advancing energy-efficient spintronics.…Zelalem Abebe Bekele, Kun Lei, Xiukai Lan et al.·Jul 22, 2026SaveLearn
A statistical understanding of oxygen vacancies in distorted high-entropy oxidesHigh-entropy perovskite oxides have emerged as promising electrode materials for solid oxide electrolyzers. However, their compositional complexity makes the formation of oxygen vacancies, which…Adam Potter, Yifan Wang, Kiran Hamkins et al.·Jul 22, 2026SaveLearn
Macroscopic Polarization and Magnetization from Cavity Vacuum FluctuationsCavity light-matter interaction has recently emerged as a new avenue for manipulating material properties without driving fields. Here, we demonstrate that cavity vacuum fluctuations can induce…Jingkai Quan, Chongxiao Fan, Benshu Fan et al.·Jul 21, 2026SaveLearn
Assessing the Influence of d-Orbital Radius on the Formation of Localized Photogenerated States in Corundum Metal OxidesPhotogenerated polarons are fundamental to the photophysics of transition metal oxide semiconductors. It is therefore imperative to understand the mechanisms by which polarons form upon…Erica P. Craddock, Kathryn E. Knowles·Jul 21, 2026SaveLearn
Photoemission from Semi-Infinite Crystals: First-Principles Scattering States and Quantitative Ag(111) ValidationPhotoemission is an escape problem, yet first-principles calculations usually trap the electron in a periodic box. We present a parameter-free ab initio framework that removes this artificial…Tyler Wu, Truman Idso, Siddharth Karkare et al.·Jul 21, 2026SaveLearn
Electron-Induced Formation of C2 on Si(100) from Acetylene and EthyleneHydrogen Desorption Lithography on Si(100) demonstrates the ability of the Scanning Tunneling Microscope (STM) to create functional atomic-scale structures and devices. The dehydrogenation of…Oliver MacLean, Marc Savoie, Damian G. Allis et al.·Jul 21, 2026SaveLearn
Complete Hierarchy of Nonrelativistic Odd-Parity Spin Splitting in Collinear MagnetsMomentum-dependent nonrelativistic spin splitting provides a symmetry fingerprint of collinear magnets and can govern unconventional electronic, magnonic, and transport phenomena. Whereas even-parity…Yichen Liu, Junxi Yu, Pu Zhang et al.·Jul 21, 2026SaveLearn
Time-resolved ARPES in pumped excitonic systems: Floquet physics induced by excitonic fieldsWe develop a theoretical framework based on the Dynamical Projective Operatorial Approach (DPOA) to study the time- and angle-resolved photoemission spectroscopy (TR-ARPES) of pumped excitonic…Amir Eskandari-asl, Adolfo Avella·Jul 21, 2026SaveLearn
Spatially resolved in-situ characterisation of competing martensitic transformation pathways during nanoscratch in 316H Stainless SteelLocalised surface deformation beneath frictional contacts generates a tribolayer whose microstructure and properties differ from the bulk. In austenitic stainless steels, this tribolayer forms…A. Kareer, R. W. Kerr, D. Craven et al.·Jul 21, 2026SaveLearn