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cond-mat.mtrl-sci2026

Enhancing Quasi-Two-Dimensional Electronic Structure in Bi2O2Se via Chlorine Substitution

Yong-Zhen Jiang, Qi-Xun Wen, Xiang Xu +17

Bismuth oxyselenide (Bi2O2Se) has emerged as a leading semiconductor candidate for next-generation electronics and quantum phenomena research. However, its strong ionic interlayer…

cond-mat.mtrl-sci2026★ 1 cited

Dopant-modulated lattice softening drives drastic thermal conductivity reduction in β-FeSi2 thermoelectrics

Cuiping Zhang, Qingyong Ren, Yangfan Cui +15

Suppressing lattice thermal conductivity (K_lat) is pivotal for thermoelectric efficiency. While traditional strategies rely heavily on phonon scattering from mass- and size-mismat…

cond-mat.mtrl-sci2026

Multi-task deep-learning optimization of trade-off properties for superior-performance Fe-based soft magnetic alloys

Kang-Yuan Li, Mao-Zhi Li, Wei-Hua Wang

Fe-based amorphous alloys are promising soft magnetic materials for developing next-generation devices with high frequency and efficiency. However, optimization of Fe-based alloys…

cond-mat.mtrl-sci2026★ 1 cited

Enhanced Curie temperature and room-temperature 50-nm skyrmions achieved in hexagonal ferromagnet Mn5Ge3+x synthesized via a high-pressure method

Yongsen Zhang, Wei Liu, Meng Shi +14

The development of new high-temperature ultrasmall-size skyrmion materials holds immense significance for the promising applications of topological spintronic devices. In this stud…

cond-mat.mtrl-sci2026

Raman spectroscopy of van der Waals topological magnet GdGaI

Nan Jiang, Yijin Zhang, Yujie Xia +9

We 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 f…

cond-mat.mtrl-sci2026

Temperature-driven sodium-ion dynamical-to-static crossover in the zig-zag ordered phase of NaCoO

Shangfei Wu, Hengxin Tan, Dong Wu +7

We employ polarization-resolved Raman spectroscopy combined with first-principles calculations to study the sodium-ion lattice dynamics in a sodium zig-zag ordered cobaltate compou…

cond-mat.mtrl-sci2026★ 9 cited

Modulation of the Nernst Thermoelectrics by Regulating the Anomalous Hall and Nernst Angles

Meng Lyu, Junyan Liu, Jianlei Shen +8

The large anomalous Nernst effect in magnetic Weyl semimetals is one of the most intriguing transport phenomena, which draws significant attention for its potential applications in…

cond-mat.mtrl-sci2026

Silicon-compatible ideal antiferroelectricity with large digital electromechanical responses enabled by thermal-strain domain engineering

Hao Xiong, Huazhang Zhang, Liang Shu +16

Antiferroelectrics exhibit reversible antipolar-polar transformations, offering a compelling platform for multiple functionalities in modern nanoelectronics, yet deterministic cont…

cond-mat.mtrl-sci2026

Lattice Matching Dictates the Growth Mode and Quality of Deuterium Crystallization in Confined Spherical Shells

Peng Bi, Yu-Shen Wan, Wei Zhang +3

Cryogenic hydrogen isotope fuel layers with high structural integrity and atomic-scale smoothness are prerequisites for symmetric implosion and ignition in inertial confinement fus…

cond-mat.mtrl-sci2026★ 2 cited

Saturated and Anisotropic Magnetostriction in an Altermagnet

Zhiyuan Duan, Qiyun Xu, Peixin Qin +14

Magnetostriction, a fundamental phenomenon bridging magnetism and mechanics, has enabled a broad spectrum of applications. For almost two centuries, it has been mainly investigated…

cond-mat.mtrl-sci2026★ 1 cited

Ultrafast Magneto-optical Fingerprints of Altermagnetism in MnTe

Xu Yang, Xingkai Cheng, Zhuo Deng +9

Recently identified altermagnets exhibit a distinctive dual-space nature: they possess spin-split electronic bands akin to ferromagnets in momentum space while maintaining the full…

cond-mat.mtrl-sci2026

Anomalies in the thermal conductivity of honeycomb antiferromagnet MnPS

Jian Yan, Hiromu Okamoto, Hiroki Yoshida +5

Intrinsic two-dimensional magnets serve as a good platform to explore collective, charge-neutral and low-energy excitations. Distinguishing the crucial role of them in experimental…

cond-mat.mtrl-sci2026★ 17 cited

Identification and Structural Characterization of Twisted Atomically Thin Bilayer Materials by Deep Learning

Haitao Yang, Ruiqi Hu, Heng Wu +11

Two-dimensional materials are expected to play an important role in next-generation electronics and optoelectronic devices. Recently, twisted bilayer graphene and transition metal…

cond-mat.mtrl-sci2026★ 8 cited

Controllable highly oriented skyrmion track array in Fe3GaTe2

Yunhao Wang, Shiyu Zhu, Chensong Hua +15

Magnetic skyrmions are emerging as promising candidates for next-generation information technologies, while the realization of scalable skyrmion lattices with tailored configuratio…

cond-mat.mtrl-sci2026★ 1 cited

Benchmarking Chemically Scalable Machine-Learning Interatomic Potentials for Large-Scale Simulations of Multicomponent Alloys

Fei Shuang, Penghua Ying, Kai Liu +5

Machine learning interatomic potentials (MLIPs) with broad chemical flexibility are essential for atomistic simulations of compositionally complex alloys, but their deployment in l…

cond-mat.mtrl-sci2026

Intrinsically ultralow thermal conductivity in all-inorganic superatomic bulk crystals

Mingzhang Yang, Yuxi Wang, Jun Deng +7

Superatomic compounds, composed of atomic clusters interwoven by weak chemical bonds exhibit large anharmonicity vibrations, are excellent candidates for ultralow thermal conductiv…

cond-mat.mtrl-sci2026

Small-Data Machine Learning Uncovers Decoupled Control Mechanisms of Crystallinity and Surface Morphology in -Ga2O3 Epitaxy

Min Peng, Yuanjun Tang, Dianmeng Dong +12

The ultrawide-bandgap semiconductor -Ga2O3 holds exceptional promise for next-generation power electronics and deep-ultraviolet optoelectronics, yet its widespread application i…

cond-mat.mtrl-sci2026★ 3 cited

SAM Molecular Stacking with Heterogeneous Orientationfor High-Performance Perovskite Photovoltaics

Lei Huang, Kai-Li Wang, Zhang Chen +11

This study demonstrates that thermal-evaporated SAM (eSAM) films, particularly in a thick configuration, spontaneously adopt a heterogeneous molecular orientation, forming a vertic…

cond-mat.mtrl-sci2026★ 3 cited

Large-scale Integration of Experimental and Computational Data for 2D Materials

Mohammad A. Akhound, Tara M. Boland, Mikkel O. Sauer +19

The past decade has seen rapid growth in the number of experimentally realized two-dimensional (2D) materials with diverse chemical and physical properties. However, information on…

cond-mat.mtrl-sci2026★ 1 cited

Plasmonic polaron in self-intercalated 1T-TiS2

Byoung Ki Choi, Woojin Choi, Zhiyu Tao +24

Electron-boson coupling is central to a comprehensive understanding of the diverse physical phenomena emerging from many-body interactions. Yet less attention has been paid to how…

cond-mat.mtrl-sci2026★ 1 cited

Low-scaling \textit{GW} calculations of quasi-particle energies for extended systems within the numerical atomic orbital framework

Min-Ye Zhang, Peize Lin, Rong Shi +1

The many-body perturbation theory within the approximation is a widely used method for describing the electronic band structures in real materials. Its application to large-sc…

cond-mat.mtrl-sci2026

A Unified Heterogeneous Implementation of Numerical Atomic Orbitals-Based Real-Time TDDFT within the ABACUS Package

Taoni Bao, Yuanbo Li, Zichao Deng +6

We present a unified heterogeneous computing framework for real-time time-dependent density functional theory (RT-TDDFT) based on numerical atomic orbitals (NAOs), implemented in t…

cond-mat.mtrl-sci2026★ 2 cited

Kinetics of Stacking Order Evolution During Heterogeneous Ice Formation

Xudan Huang, Zifeng Yuan, Chon-Hei Lo +11

The selection of stacking order in a broad range of close-packed polymorphic materials remains a challenging enigma. Using in situ cryogenic transmission electron microscopy, we un…

cond-mat.mtrl-sci2026★ 9 cited

Mixed Organic Cation in Chiral Two-Dimensional Organic-Inorganic Hybrid Metal Halides: An ab-initio Study of Nonlinear Optical (NLO) Properties

Xiyue Cheng, S. Muthukrishnan, Hanxiang Mi +4

The mixing of organic cations represents yet another direction to explore in the field of chiral organic-inorganic hybrid metal halides (OIHMH). Here, we perform structural optimiz…