Mechanical Scaling Laws and Deformation Behavior of Nanoporous Tantalum MicroparticlesThe mechanical scaling laws of dealloyed nanoporous metals depart from classical Gibson-Ashby predictions for open-cell foams due to a decreased connectivity in their solid network. However, these…J. I. Ramallo, N. Vázquez von Bibow, M. A. Monclús et al.·Jul 7, 2026SaveLearn
Room-temperature antiferromagnetic resonance in NaMnAsWe report on antiferromagnetic resonance experiments in bulk tetragonal NaMnAs -- a room-temperature antiferromagnetic semiconductor. Our results corroborate previous ab initio studies, which propose…Jan Dzian, Stáňa Tázlarů, Ivan Mohelský et al.·Jul 7, 2026SaveLearn
Machine-learned interatomic potential for titanium carbide MXenes: Application to ion irradiation simulationsA computationally efficient and accurate machine-learned (ML) interatomic potential is developed for bare Tin+1Cn MXenes. With a diverse set of structures computed with density functional…Jesper Byggmästar·Jul 7, 2026SaveLearn
Model density approach to Ewald summationsThe evaluation of the electrostatic potential is fundamental to the study of condensed phase systems. We discuss the calculation of the relevant lattice summations by Ewald-type techniques. A model…Chiara Ribaldone, Jacques Kontak Desmarais·Jul 7, 2026SaveLearn
Suppression of ferromagnetism in van der Waals insulator due to pressure-induced layer stacking variationFerromagnetism in van der Waals insulators like CrBr3 is highly sensitive to structural modifications. We explore the pressure-driven structural and magnetic transformations of the van der Waals…M. Misek, U. Dutta, P. Kral et al.·Jul 7, 2026SaveLearn
Impact of interface defects on the band alignment and performance of TiO2/MAPI/Cu2O perovskite solar cellsOptimizing the interfaces in perovskite solar cells (PSCs) is essential for enhancing their performance, improving their stability, and making them commercially viable for large-scale deployment in…Nicolae Filipoiu, Marina Cuzminschi, Mihaela Cosinschi et al.·Jul 7, 2026SaveLearn
SlaKoNet-VQD: A universal Slater-Koster tight-binding Hamiltonian for variational quantum band-structure calculations on near-term hardwareVariational quantum algorithms such as VQE and VQD are promising for near-term electronic structure calculations, but for periodic solids their reach is limited by the cost of building a faithful…Akshaya Ajith, Jaehyung Lee, Charles Rhys Campbell et al.·Jul 6, 2026SaveLearn
Ultrahigh-Entropy Compositionally Complex Ceramics: Fluorite-Pyrochlore Phase Stability and Order-Disorder TransitionsThree groups of 32 ultrahigh-entropy compositionally complex ceramics (CCCs) containing 16-19 components were synthesized and characterized. The first group of 15 CCCs forms single ultrahigh-entropy…Keqi Song, Jian Luo·Jul 6, 2026SaveLearn
Electric Field Induced Multi-Space Topological Phase Transitions in Janus Monolayer MnBi2Se2Te2Manipulating coexisting multi-space topological states within a single material is a critical frontier for low-power spintronic applications, for which perpendicular electric-field gating offers a…Kefan Zhang, Jian Wu, Weiyi Pan·Jul 6, 2026SaveLearn
Raman spectroscopy of the van der Waals altermagnet Co1/4NbSe2We investigate the influence of Co intercalation and altermagnetic order on the lattice dynamics of the layered compound Co1/4NbSe2. Polarization-resolved Raman spectroscopy, supported by…Dushyanthini Balasundaram, Bishal Thapa, Resham Babu Regmi et al.·Jul 6, 2026SaveLearn
Magnetotransport and electronic band structure of EuNi2As2 antiferromagnetWe investigated the magnetotransport properties of single-crystals of tetragonal van der Waals compound EuNi2As2, that orders antiferromagnetically below 14.6 K in an incommensurate helical…Faheem Gul, Mane Sahakiyan, Orest Pavlosiuk et al.·Jul 6, 2026SaveLearn
Data-driven atomistic modelling of hybrid halide perovskite passivationMolecular passivation of surface defects is key to improving the optoelectronic performance of hybrid halide perovskite materials, but the underlying atomistic mechanisms are incompletely understood.…Laura-Bianca Paşca, Henry J. Snaith, Volker L. Deringer·Jul 6, 2026SaveLearn
High-temperature operation of III-nitride high-electron-mobility transistorsHigh-electron-mobility transistors (HEMTs) made with III-nitride materials are of potential use in high-temperature electronic applications including power electronics, communications, aerospace and…Yi-Chen Liu, Jacklyn Zhu, John Niroula et al.·Jul 6, 2026SaveLearn
Phase-field modeling of elastically driven abnormal grain growthGrain-refined metals typically exhibit high strength, yet their engineering applications are often constrained by grain coarsening under thermo-mechanical loading. Recent experiments have revealed…Yazhuo Liu, Yin Zhang, Kunqing Ding et al.·Jul 6, 2026SaveLearn
Semiconductor nanofilms as thermal phonon polarizers: competing effects of scattering selection rules and boundary mode conversionPhonon scattering selection rules are known to control heat flow through bulk solids. Here we show that these selection rules also modulate heat flow through nanoscale semiconductor films, although…Vasumathy Ravishankar, Navaneetha K. Ravichandran·Jul 6, 2026SaveLearn
A Distributional Framework for Generative Modeling of Molecular CrystalsMolecular crystals are a highly polymorphic class of materials, with a single molecule commonly crystallizing via multiple packing patterns, making structure and property prediction very challenging.…Michael Kilgour, Alex Dong, Mark E. Tuckerman et al.·Jul 6, 2026SaveLearn
Different dielectric, magnetic, and magnetodielectric mechanisms in M-type BaFe12O19 hexaferrite regulated by doping Ga3+ and In3+ cationsWe systematically investigated the magnetic, dielectric, and MD properties of BaFe12-xMexO19 ceramics prepared by a solid-state reaction method. The Ga3+ cations with a smaller radius preferentially…Yang Yang, Run-Yu Lei, Jian-Ping Zhou et al.·Jul 6, 2026SaveLearn
Disentangling Electronic and Lattice Contributions to Transient Absorption in Metal Halide Perovskites: A First-Principles Study of CH3NH3PbBr3Soft lattices combined with strong electron-phonon coupling in metal halide perovskites result in a complex interplay between electronic and lattice degrees of freedom. This interplay complicates the…Lu Qiao, Ronaldo Rodrigues Pela, Claudia Draxl·Jul 6, 2026SaveLearn
Glassy Dynamics of LiCl.6H2O Solution in Nanoporous MediaUnderstanding how nanoconfinement alters the dynamics of glass-forming aqueous electrolytes is essential for clarifying the interplay among ionic hydration, hydrogen-bond structure, and interfacial…Armin Mozhdehei, Mohammad Nadim Kamar, Ronan Lefort et al.·Jul 6, 2026SaveLearn
Formation and Thermodynamic Behavior of THF-Water Hydrates in Confined Mesoporous MediaTetrahydrofuran (THF) is a benchmark guest for probing clathrate hydrate thermodynamics because a stoichiometric aqueous solution (THF.17H2O) forms structure-II (sII) hydrate at ambient pressure with…Armin Mozhdehei, Oriana Osta, Thomas Marescot et al.·Jul 6, 2026SaveLearn
Chiral Phonons Coupled to Spin-Split Bands in Altermagnetic CrSb and MnTeAltermagnets exhibit momentum-dependent spin splitting without net magnetization, providing a unique platform where magnetic order, electronic structure and lattice dynamics intertwine. Here, using…Armando Consiglio, Maximilian Ünzelmann, Giancarlo Panaccione et al.·Jul 6, 2026SaveLearn
Topological Electronic States and Phonon Mediated Superconductivity in Ru Based Ternary Pnictides: ZrRuAs and HfRuPThis study investigates the structural, electronic, mechanical, optical, thermodynamic, and superconducting properties of ZrRuAs and HfRuP. Electronic band structure calculations reveal topological…Jubair Hossan Abir, Tanvir Khan, Tauhidur Rahman et al.·Jul 6, 2026SaveLearn
VASP Plugins: Linking the Vienna ab-initio Simulation Package with PythonImplementing novel features and experimental algorithms into widely adopted density functional theory (DFT) codes is frequently hindered by complex legacy architectures and the use of compiled…Sudarshan Vijay, Martijn Marsman, Georg Kresse et al.·Jul 6, 2026SaveLearn
Atomic-Scale Characterization of Oxide Interfaces and Superlattices Using Scanning Transmission Electron MicroscopyScanning transmission electron microscopy (STEM) is a cornerstone of our understanding of oxide interfaces and superlattices. No other technique provides the same level of insight into structure,…Steven R. Spurgeon, Renae N. Gannon·Jul 6, 2026SaveLearn
Dielectric, magnetic, and magnetodielectric behaviors of BaFe12O19 hexaferrite modulated by Mn and Ti substitutionsWe prepared Mn- and Ti mono-doped and co-doped BaFe12O19 hexaferrites via solid-state reaction to investigate the interplay between magnetic and dielectric properties. Mn2+ ions preferentially occupy…Xiao-Fan Zhang, Yang Yang, Ze-Qing Guo et al.·Jul 6, 2026SaveLearn