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Materials Science papers — page 105

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Towards exascale fully relativistic pseudopotential density functional theory calculations enabled by mixed-precision computation and compressed-communication using residual based subspace iteration
Materials exhibiting noncollinear magnetism or strong spin-orbit-coupling underpin many spintronic and topological applications, but their simulations require complex two-component spinors and costs…
Nikhil Kodali, Gourab Panigrahi, Nishant Gupta et al.May 28, 2026
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Magnetic precession induced spin accumulation in collinear antiferromagnets
Generating and characterizing uniform and staggered spin polarization in antiferromagnets is one of the key challenges for antiferromagnetic spintronic technology. Here, we perform perturbative…
Q. Xue, J. ZhouMay 28, 2026
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Charting the thermodynamic stability of hybrid perovskite alloys with machine learning
Alloy-based perovskite solar cells offer tunable properties and improved stability, but their complexity has impeded accurate modeling, hindering development. We present a machine-learning (ML)…
Jarno Laakso, Armi Tiihonen, Patrick RinkeMay 28, 2026
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Prototype-Guided Latent Alignment for Data-Efficient Fine-Tuning of Molecular Foundation Models
Machine learning interatomic potentials (MLIPs) have transformed materials discovery by leveraging graph neural networks (GNNs) to predict material properties with near density functional theory…
Rushikesh Pawar, Harshit Rawat, Ayush Kumar et al.May 28, 2026
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Carrier Localization in Pnictogen-Based Chalcohalides from Defect-Bound Hot Polarons
Pnictogen-based solar absorbers have gained prominence as promising nontoxic and stable alternatives to lead-halide perovskites (LHPs), but are severely limited by carrier localization, preventing…
Xiaoyu Guo, Junzhi Ye, Cibrán Lopez Alvarez et al.May 28, 2026
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Topological spin-texture transitions in van der Waals magnets revealed by X-ray Fourier transform holography
Nontrivial topological spin-textures, such as skyrmions, merons, bimerons, and skyrmioniums, are envisioned as robust building blocks for future memory and logic devices. Controllable transformations…
Sourav Chowdhury, Soumyaranjan Dash, Michael Schneider et al.May 28, 2026
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Optical Cooling of Nuclear Spins in a CdTe/CdZnTe Quantum Well: The Impact of Kinetic Local Fields on Cooling Efficiency
The efficiency of optical cooling of nuclear spins in a CdTe/CdZnTe quantum well is investigated as a function of an external magnetic field. Our results confirm that there is indeed an optimal…
V. M. Litvyak, P. S. Bazhin, R. André et al.May 28, 2026
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Accelerated Discovery of Nitrogen-Coordinated Dual-Atom Hydrogen Evolution Reaction Electrocatalysts via Machine Learning Potentials
The hydrogen evolution reaction (HER) is central to sustainable hydrogen production, and nitrogen coordinated dual atom catalysts (DACs) offer a promising route to noble metal activity at low cost.…
Yanmei Zang, Hyun Gyu Park, Gi Beom Sim et al.May 28, 2026
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Breaking Bipartite and Time Reversal Symmetries by Fusing Porphine Unit in-between two Zigzag-edge Graphene Nanoribbons
Hybrid structure of two zigzag-edge graphene nanoribbons with a fused porphine ring in between, results in two distinct nearly degenerate ground states: a semiconducting antiferromagnetic state and a…
R. K. Rohit, Jisvin Sam, Sudipta DuttaMay 28, 2026
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Spin-Orbit Coupling Effects on the Structural and Electronic Properties of Planar Pentagonal p-MS2 (M = Si, Ge, and Pb)
Spin-orbit coupling (SOC) plays an important role in determining the structural and electronic properties of recently proposed two-dimensional planar pentagonal materials. In this work, density…
Phuc-Dang Truong, Cao-Huu-Tai Nguyen, Nguyen-Bao-Tran Ngo et al.May 28, 2026
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Transition metal (group V) doping induced spin and valley polarization in MoS2 monolayer
Doping in two-dimensional materials has emerged as an effective tool for modulating their electronic properties and thereby enabling their multifunctional applications. In this work, we present a…
Shivani Kumawat, Sunil Kumar, B. K. ManiMay 28, 2026
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Finite-temperature micromagnetic model bridging atomic- and macro-scale magnetism
A multi-scale finite-temperature micromagnetic model is presented, based on the Landau-Lifshitz equation and the Bernoulli differential equation. This model accurately reproduces classic Maxwell…
R. Kiefe, J. S. AmaralMay 28, 2026
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Alternative origins of polarity in compressively strained SrTiO3-RENiO3 capacitors
Since its original prediction 25 years ago, room-temperature out-of-plane ferroelectricity in compressively strained SrTiO3 remains an ongoing pursuit. In this work, we investigate the structural,…
Evgenios Stylianidis, Panagiotis Koutsogiannis, Alexander Lione et al.May 28, 2026
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Synthesizability, hardness, and stacking order in multicomponent transition metal carbides from machine-learned potentials
Multicomponent transition metal carbides are promising for extreme-environment applications, but identifying compositions that are both synthesizable and hard remains challenging. We fine-tune the…
Xin Liu, Anirudh Raju NatarajanMay 28, 2026
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Dynamic charges effect on infrared dielectric response of polar materials
Predictive modeling of the infrared dielectric function in polar materials is crucial for thermal management and infrared devices design. While the Green-Kubo molecular dynamics (MD) framework…
Wei-Zhe Yuan, Yangyu Guo, Hong-Liang YiMay 28, 2026
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Topological Lifshitz transition-induced bipolarity of anomalous Nernst effect in kagome magnet YCo3
The kagome lattice, renowned for hosting topological band structures and rich magnetic behaviors, offers an exceptional setting to investigate unconventional transport in magnetic topological…
Sheng Xu, Yue-Yang Wu, Hao-Ran Bai et al.May 28, 2026
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Atomic-Scale Observation of Symmetry Breaking in Altermagnetic MnTe
The recent discovery of altermagnetism has sparked growing interest in compensated magnetic systems as promising platforms for highly scalable spintronics. Altermagnetism is a distinct magnetic order…
Guodong Ren, Jonathan M. DeStefano, Xiao-Wei Zhang et al.May 28, 2026
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Evidence of a Hybridized Topological State in Weyl Semimetal/Topological Insulator Mn3+xSn1-x/Bi0.85Sb0.15 Heterostructures
We report magnetotransport evidence of a hybridized Weyl semimetal (WSM) Fermi arc/topological insulator (TI) surface state at the interface of a ferromagnetic…
Ryan T. Van Haren, Gillian P Boyce, Gregory M. Stephen et al.May 28, 2026
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MatterSim-MT: A multi-task foundation model for in silico materials characterization
Accurate property characterization is a major bottleneck in materials design. While first-principles methods and task-specific machine-learning models have driven important progress, they remain…
Han Yang, Xixian Liu, Chenxi Hu et al.May 28, 2026
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Quantum-Information Measure of Electron Localization
Understanding electron localization in molecules and materials plays a central role in electronic structure theory, and will increase in importance with the rise of data-driven approaches. The…
Stefano Pittalis, Filippo Troiani, Celestino Angeli et al.May 28, 2026
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Why ice is so slippery
We simulate nanoscale ice--glass friction from first principles and upscale it by modeling frictional heating. Nanoscale simulations alone overestimate friction and miss its velocity dependence. With…
Sigbjørn Løland Bore, B. N. J. Persson, Henrik Andersen SveinssonMay 28, 2026
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The impact of spurious imaginary phonon modes on thermal properties of Metal-organic Frameworks
Metal-organic Frameworks (MOFs) have emerged as potential candidates for direct air capture (DAC) of green house gases and water. Thermal properties of MOFs, such as their heat capacity, are used to…
Prathami Divakar Kamath, Kristin A. PerssonMay 28, 2026
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Thicker amorphous grain boundary complexions reduce plastic strain localization in nanocrystalline Cu-Zr
Amorphous grain boundary complexions have been shown to increase the plasticity of nanocrystalline alloys as compared to ordered grain boundaries. Here, the effect of an important structural…
Esther C. Hessong, Nicolo Maria della Ventura, Tongjun Niu et al.May 28, 2026
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Upscaling from ab initio atomistic simulations to electrode scale: The case of manganese hexacyanoferrate, a cathode material for Na-ion batteries
We present a generalizable scale-bridging computational framework that enables predictive modeling of insertion-type electrode materials from atomistic to device scales. Applied to sodium manganese…
Yuan-Chi Yang, Eric Woillez, Quentin Jacquet et al.May 28, 2026
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Electron-phonon coupling in magnetic materials using the local spin density approximation
Magnetic materials are crucial for manipulating electron spin and magnetic fields, enabling applications in data storage, spintronics, charge transport, and energy conversion, while also providing…
Á. A. Carrasco Álvarez, M. Giantomassi, J. Lihm et al.May 28, 2026
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