Electrostatic Phenomenology Benchmarks for Machine-Learned Interatomic Potentials in Electrochemistry: Beyond the Energy-Force MetricAccurate treatment of long-range interactions in machine learning interatomic potentials (MLIPs) is essential for electrochemical simulations. However, aggregate energy and force errors alone are…Barbara Sumić, Ria Vasdev, Sudheesh Kumar Ethirajan et al.·Aug 14, 2026SaveLearn
Accurate and efficient calculation of atomic forces in solids with non-self-consistent hybrid functionalsHybrid functionals are routinely employed self-consistently within the generalized Kohn-Sham framework. The evaluation of the nonlocal Fock exchange operator makes hybrid functional calculations…Damian Contant, Maria Hellgren·Aug 14, 2026SaveLearn
Autferroics-based true random number generators with enhanced performancePhysical entropy-driven true random number generators are essential for emerging probabilistic computing paradigms, but conventional implementations based on magnetic tunneling junctions have reached…Jun-Jie Zhang, Shuai Dong, Boris I. Yakobson·Aug 13, 2026SaveLearn
Realizing record-high transverse thermoelectric figure of merit at room temperature in artificially tilted multilayers based on high power factor NiFe alloyTransverse thermoelectric conversion using artificially tilted multilayers (ATMLs) offers a versatile device architecture that circumvents the structural limitations of conventional longitudinal…Yebin Lee, Fuyuki Ando, Takamasa Hirai et al.·Aug 13, 2026SaveLearn
SPEAR: Structure Property Explainability with Attention RegularizationMachine learning is increasingly used to learn structure property relationships from spectroscopic and diffraction data, yet its adoption in materials discovery is often limited by poor…Aditya Raghavan, Utkarsh Pratiush, Dalton A. Pearl et al.·Aug 13, 2026SaveLearn
Multiscale Correlation of Morphological, Chemical, and Optical Properties in p-Type Porous SiliconWe report a systematic study of the correlations among electrochemical processing conditions and the morphological, chemical, and optical properties of porous silicon (pSi). Twenty pSi samples were…Arturo Ramírez-Porras, Isaac Prado-Bermúdez·Aug 13, 2026SaveLearn
Stochastic twinning in confined volumes of Mg: Insights from in-situ micromechanical testing and atomistic simulationsTensile twinning plays a central role in accommodating <c>-axis plasticity in Mg. In bulk Mg, twinning typically shows a relatively deterministic response with a low critical stress, whereas in…Hexin Wang, Fatim Zahra Mouhib, Chunhua Tian et al.·Aug 13, 2026SaveLearn
Thickness-dependent secondary-electron emission from suspended MoS2 membranes in the helium ion microscopeSecondary-electron (SE) emission in the helium ion microscope (HIM) becomes sensitive to membrane thickness when the sample is thin enough for He-ion transmission and when the SEs emitted from the…Cyan Kim, David Lister, Philip Jackle et al.·Aug 13, 2026SaveLearn
Landau theory and exchange instabilities in Mn5Si3: A case against altermagnetismThin-film Mn5Si3 is one of the most studied altermagnetic candidates thanks to its metallicity, demonstrated anomalous transport properties, and assumed d-wave exchange splitting pattern…K. D. Belashchenko·Aug 13, 2026SaveLearn
Comparison of mechanical properties of Ag/W1-xTixB2.5 and pure silver coatings deposited by PLD/HIPIMS methodTransition metal borides are attracting increasing interest due to their unique properties. They are not only characterised by very high hardness, but also considerable chemical and thermal…Katarzyna Zielińska, Mateusz Włoczewski, Rafał Psiuk et al.·Aug 13, 2026SaveLearn
Thermal transport in crystals: from the quantum Dyson equation to mesoscopic phonon hydrodynamicsThermal transport in dielectric, non-magnetic crystals is mediated by quantized lattice vibrations, which drift and interact when driven out of equilibrium by a temperature gradient. This phenomenon…Enrico Di Lucente, Michele Simoncelli, Nicola Marzari·Aug 13, 2026SaveLearn
Giant exciton effects and magneto-excitonic coupling in V4S9X4 2D magnetic semiconductorsRoom-temperature spin-optoelectronic devices require a combination of robust ferromagnetism and giant exciton binding, a pairing mutually exclusive in conventional semiconductors due to magnetic…Yingjie Wei, Fan Zhang, Ying Zhao et al.·Aug 13, 2026SaveLearn
Engineering Chirality in Halide PerovskitesThe ability to control chirality in halide perovskites offers new opportunities for circularly polarized photonics, spin-selective electronics, and quantum information technologies. Chirality in…Juan Delgado-Alvarez, Javier Castillo-Seoane, Jorge Budagosky et al.·Aug 13, 2026SaveLearn
Machine-learned interatomic potential for sputtering of tungsten-boron surfacesBoronization, where boron is deposited onto tungsten surfaces, is a key technique to reduce plasma contamination, such as oxygen in Tokamak fusion reactors. The exact interaction between the boron…Alexandre Bergero, Jesper Byggmästar, Fredric Granberg·Aug 13, 2026SaveLearn
From Molecular Design to Optical Anisotropy: Orientation Control in BODIPY Langmuir-Blodgett FilmsMolecular orientation within ultrathin films is a critical factor in controlling their optical and electronic properties for surface-based photonics and optoelectronics. In this study, we examine two…Lilia Huynh, Jason Bessonnet, Lucas Fr{é}d{é}ric et al.·Aug 13, 2026SaveLearn
Dissipationless Photovoltaic Spin Hall Effect from Spin-current VorticitySpin-current vorticity (SCV) can generate the linear magnetic spin Hall effect [https://doi.org/10.1038/s41586-018-0853-0Nature 565, 627 (2019)], yet its role in nonlinear spin Hall…Longjun Xiang, Jian Wang·Aug 13, 2026SaveLearn
Elastic properties of cubic silicon carbide with Si vacanciesWe investigate how silicon vacancies modify the elastic response and mechanical stability of cubic 3C-SiC. Our approach employs path-integral molecular dynamics simulations, including the…Carlos P. Herrero, Eduardo R. Hernandez, Gabriela Herrero-Saboya·Aug 13, 2026SaveLearn
Magnetic reconstruction of the altermagnet α-MnTe(0001) surface driven by ligand holesWe show from first principles that the altermagnet α-MnTe reconstructs its magnetic order at the Te-terminated (0001) surface. The ground state has a ferromagnetic outermost Mn bilayer in place of…Tomonori Tanaka, Yoshihiro Gohda·Aug 13, 2026SaveLearn
First-Principles Investigation of 2D Copper Boride as a High-Performance Anode for Lithium-Ion BatteriesIn this study, we investigate the two-dimensional copper boride, Cu8B14, as a possible anode material for lithium-ion batteries using first-principles calculations. We found that the…Subhasis Sarkar, Rajnendra Singh, Brahmananda Chakraborty et al.·Aug 13, 2026SaveLearn
Finite-Temperature Thermodynamics of Cu(100) Oxidation: Missing-Row Reconstruction, Defect States, and Order-Disorder Transition from Nested SamplingMetal surfaces undergo structural, compositional, and morphological changes in response to their chemical environment. Tuning the surfaces' function and stability for a given application…Felix Riccius, Karsten Reuter, Hendrik H. Heenen et al.·Aug 13, 2026SaveLearn
A Unified Description of Electron-Phonon Coupling and Ion Migration in Metal Halide PerovskitesThe remarkable optoelectronic properties of metal halide perovskites are closely linked to their unusually soft and polar chemical bonds that enable both strong electron-phonon interactions and ion…Bo Cai, Yan Yang, Yoshiki Sugai et al.·Aug 13, 2026SaveLearn
Memory-dependent electronic friction for nonadiabatic dynamics at metal surfacesElectronic excitation induced by nuclear motion is a key energy dissipation channel in chemical dynamics at metal surfaces. Here, nonadiabatic effects can be treated via molecular dynamics with…Xuexun Lu, Connor L. Box, Nils Hertl et al.·Aug 12, 2026SaveLearn
Natural van der Waals silicates as hosts for telecom quantum emitters: the case of erbium-doped talcErbium ion is among the most promising solid-state single photon emitters and spin-photon interfaces for quantum networks, emitting directly in the telecom C-band in many host semiconductors.…Gellért Dolecsek, Zsolt Benedek, Nguyen Tien Son et al.·Aug 12, 2026SaveLearn
Mechanisms of Nanoscroll Formation and Particle Encapsulation in Janus MXenesMorphology transfer of 2D Janus MXenes into nanoscrolls unlocks unusual properties. Although a scalable synthesis route has been experimentally verified, the atomistic mechanism underlying nanoscroll…Sasan Rezaee, Fatemeh Mohammad Dezashibi, Ould el Moctar et al.·Aug 12, 2026SaveLearn
PACE-SIMS: Checkpoint-Gated Autonomous SIMS Characterization with AI-Agent Quality ControlTime-of-flight secondary ion mass spectrometry (ToF-SIMS) is widely used for local chemical investigations across a broad range of materials and systems. However, its operation is expensive in expert…Anton V Ievlev, Heather Hare, Yiyang Li et al.·Aug 12, 2026SaveLearn