Longitudinal and Transverse Thermoelectric Properties in Topological Quantum MaterialsThermoelectric materials can be topologically trivial or non-trivial, enabling reversible interconversion of heat and electricity using a solid-state technology. Incidentally, few of the first…Jyoti Duhan, Anil Kumar B. M., Satya N. Guin et al.·Nov 4, 2026SaveLearn
Thermally Conditioned Time-Series Forecasting of Grain Growth in Polycrystalline MaterialsGrain growth during heat treatment strongly affects the microstructure of polycrystalline materials and, consequently, their mechanical properties. Although numerical methods such as front-tracking…Eliane Younes, Elie Hachem, Marc Bernacki·Nov 4, 2026SaveLearn
Evolutionary Design of Interpretable Spatial Descriptors for Structure-Property Relationship DiscoveryStructure property prediction is a classical task in machine learning, ranging from molecular activity and materials properties to local functional responses measured in microscopy. For image-based…Aditya Raghavan, Sergei V Kalinin·Nov 4, 2026SaveLearn
Millikelvin magnetometry up to 30~T using a multi-cross micro-Hall sensorWe report a multi-cross micro-Hall sensor fabricated from an MBE-grown GaAs/AlGaAs heterostructure for high-sensitivity magnetometry. The device enables dc magnetization measurements at temperatures…Bingbing Tong, Yinina Ma, Zhenhua Zhao et al.·Nov 4, 2026SaveLearn
First-principles study of the formation of Group-IV--vacancy color centers in diamondXV (X is Si, Ge, Sn, or Pb, and V is the carbon vacancy) color centers are promising platforms for quantum computing and quantum information science due to their favorable optical and spin…Xiangru Han, Adam Gali·Nov 4, 2026SaveLearn
Anomalous thermal transport in isotope-enriched germanium carbideAdvances in modern electronics demand the dissipation of heat fluxes approaching 1000 W cm-2, which drives an urgent need for materials with thermal conductivity (κ) exceeding 1000 W m-1…Wenjiang Zhou, Bai Song·Nov 4, 2026SaveLearn
Explicit pore pre-conditioning and inverse design of amorphous nanoporous carbonPorous carbons store energy, capture gases and purify water, and their performance depends strongly on the geometry of their pores. Atomistic models mostly simulate their synthesis by molecular…Matteo Alberghini, Giacomo Pierotti, Maryam Amini et al.·Nov 4, 2026SaveLearn
Hydrogen sublattice in LaH12: structural stability and possible ordering motifsLanthanum polyhydrides, synthesized under extreme pressure, exhibit near-room-temperature superconductivity. Finding a precise arrangement of the hydrogen sublattice that is critical for…Khasan Akhmadiev, Di Zhou, Viktor V. Struzhkin et al.·Nov 4, 2026SaveLearn
Complex Martensitic Microstructures in Ti76 Nb22 Al2We analyze the unusual microstructure resulting from the cubic to orthorhombic phase transformation in the shape-memory alloy Ti76 Nb22 Al2. This seems to represent an…John M. Ball, Francesco Della Porta, Tomonari Inamura·Nov 4, 2026SaveLearn
Strain control of magneto-optical properties of ultra-thin Ni-Mn-Ga films grown by magnetron sputteringUltra-thin epitaxial Ni-Mn-Ga films, 10-15 nm thick, were grown by magnetron sputtering on MgO(001), either directly on the substrate or on a Cr buffer, and studied by X-ray diffraction,…M. Makeš, P. Veřtát, M. Rameš et al.·Nov 4, 2026SaveLearn
An All-Atom Model of the Resorcinol-Formaldehyde Aerogel Skeleton from DFT and Molecular Dynamics: Validation and Iron IncorporationResorcinol-formaldehyde (RF) aerogels are lightweight, ultra-porous thermal superinsulators whose complex amorphous structure has not yet been described at the all-atom level. Here, we build an…Shoeb Athar, Jérémy Guazzagaloppa, Philippe Jund·Nov 4, 2026SaveLearn
Quantitatively Probing the Tilt Angle Failures in 4D-STEM Polarisation AnalysisFour-dimensional scanning transmission electron microscopy (4D-STEM) is increasingly used to map polarisation in ferroic textures such as domain walls, vortices, merons and skyrmions. These textures…Fintan G. Hardy, Noah Schnitzer, Mariana Palos et al.·Nov 4, 2026SaveLearn
Single-crystal X-ray diffraction of BC8 carbon near terapascal pressuresWhether carbon forms crystalline structures beyond diamond at terapascal pressures remains unresolved. Predicted for nearly four decades, the denser BC8 phase has lacked direct crystallographic…Liang Sun, Bo Chen, Zhiyu He et al.·Nov 4, 2026SaveLearn
Core Reactivity in Cs-Ba-O ternary system under pressureHigh pressure can activate Cs 5p core electrons for covalent bonding. In this study, we investigate the Cs-Ba-O system at 150 and 250 GPa using first-principles structure searches. CsBa3O8…Samantha Ellis, Austin Ellis, Lansen Wyke et al.·Nov 4, 2026SaveLearn
Symmetry-Selective Shift Current in Polar Multidomain SuperlatticesPeriodic polar multidomain superlattices can act as symmetry-selective elements for shift-current generation. We demonstrate this using a two-dimensional Su-Schrieffer-Heeger model with prescribed…Tomoaki Kameda, Kosuke Nagashio, Katsunori Wakabayashi·Nov 4, 2026SaveLearn
Temperature-Dependent Ion Dynamics in Argyrodite Superionic Conductor Li6PS5Cl with Fine-Tuned MACE Foundation ModelThe rapid growth of machine-learning interatomic potentials (MLIP), particularly the foundational models for materials chemistry, such as MACE, has significantly strengthened our capabilities in…Jack Yang, Lei Ao, Sean Li·Nov 4, 2026SaveLearn
Ferroelectricity and Peierls transition in MOI2 (M=Ta, Nb): a first-principle analysisThe van der Waals ferroelectric NbOI2 hosts a polar distortion that is commonly attributed to the Peierls dimerization of its Nb chains. Here we show, using first-principles calculations and a…Carmel Dansou, Charles Paillard, Laurent Bellaiche·Nov 4, 2026SaveLearn
Atomic-Scale Phonon Engineering for Enhanced Thermal Transport in Wafer-Scale-Bonded β-Ga2O3/SiC HeterostructuresBonding semiconductors to substrates with high thermal conductivity is a promising way to solve the heat-dissipation problem of materials that transport heat poorly, and it avoids the…J. Liu, R. Mao, Z. Liu et al.·Nov 4, 2026SaveLearn
Shock-driven Jetting at HMX Crystal Surface AsperitiesShock-induced jetting and recompression are plausible mechanisms for hot spot formation in energetic materials, but remain poorly understood. To this end, we apply all-atom nonreactive molecular…Ethan Holbrook, Matthew P. Kroonblawd, H. Keo Springer et al.·Nov 3, 2026SaveLearn
DefectSkills: Guiding AI agents through first-principles calculations for point defects in semiconductors and insulatorsFirst-principles defect calculations can now be performed autonomously by AI agents, enabled by established computational methods and open-source Python toolkits. However, reliable and repeatable…Zhenkun Yuan, Yizhi Zhu, Geoffroy Hautier·Nov 3, 2026SaveLearn
Low cross-plane thermal conductivity of κ-Ga2O3 thin filmsThe thermal conductivities of (001) κ-Ga2O3 thin films deposited on c-plane sapphire substrates were measured with frequency-domain thermoreflectance (FDTR). The thermal conductivity…Seungwon Park, Jingyu Tang, Minsung An et al.·Nov 3, 2026SaveLearn
Quasicrystals are Functionally Graded MaterialsQuasicrystals exhibit long-range order without translational periodicity, posing challenges to compute their electronic properties. Here we show that a quasicrystal can be represented exactly as a…Michael J. Landry, Dominic Bollettieri, Akhil Sadam et al.·Nov 3, 2026SaveLearn
Bond-valence theory is a general electrostatic valence rulePauling's electrostatic valence rule assigns to each bond of a cation of charge z with n anion neighbors the strength z/n. Bond-valence theory replaces the equal split of valence among…M. L. Whittaker·Nov 3, 2026SaveLearn
Minimal model of a Plateau-Rayleigh instability of a solid binary alloy nanowire: impacts of surface segregationMinimal model and its linear stability analysis (LSA) for Plateau-Rayleigh (PR) instability of an intermixed, solid binary alloy nanowire is presented. Model accounts only for the surface diffusions…Mikhail Khenner·Nov 3, 2026SaveLearn
Ferron polariton Hall effect: Deflecting optically rectified polarization with magnetic fieldsFerrons are elementary excitations of ferroelectric order that can propagate and transport polarization when excited with light. Here, we show theoretically that ferron polaritons exhibit a Hall…Omer Yaniv, Dominik M. Juraschek·Nov 3, 2026SaveLearn