58 citations · 169 across the 26 of their papers we have counts for
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Restoring the Surface Magnetic Gap in MnBiTe
Ce Bian, Hengxin Tan, Wenhui Duan
A widespread experimental realization of quantized anomalous transport in the intrinsic magnetic topological insulator MnBiTe is hindered by its elusive surface magnetic ga…
Spin-Chirality-Driven Bulk Photovoltaic Effect in van der Waals Magnet CrSBr
Dezhao Wu, Yong Xu, Meng Ye +1
The bulk photovoltaic effect (BPVE) can be greatly enriched in magnetic materials. Here, we establish vector spin chirality as a tunable knob for generating an unconventional time-…
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…
Manipulating Charge Distribution in Moiré Superlattices by Light
Ruiping Guo, Haowei Chen, Wenhui Duan +2
In ordinary solids, nonlinear optical responses are typically studied in terms of unit-cell averages due to the angström-scale lattice constants. In contrast, moiré superlattices,…
Multiple Layer-Selective Polar Charge Density Waves in
Wen-Han Dong, Wenhui Duan, Yong Xu +1
is a polar charge density wave (CDW) material, with giant thermal hysteresis and non-volatile state switching under electric and optical fields, attracting great…
Spin-chirality-driven second-harmonic generation in two-dimensional magnet CrSBr
Dezhao Wu, Yong Xu, Meng Ye +1
The interplay between magnetism and light can create abundant optical phenomena. Here, we demonstrate the emergence of an unconventional magnetization-induced second-harmonic gener…
Transfer learning electronic structure: millielectron volt accuracy for sub-million-atom moiré semiconductor
Ting Bao, Ning Mao, Wenhui Duan +3
The integration of density functional theory (DFT) with machine learning enables efficient \textit{ab initio} electronic structure calculations for ultra-large systems. In this wor…
ABACUS: An Electronic Structure Analysis Package for the AI Era
Weiqing Zhou, Daye Zheng, Qianrui Liu +55
ABACUS (Atomic-orbital Based Ab-initio Computation at USTC) is an open-source software for first-principles electronic structure calculations and molecular dynamics simulations. It…
Deep-Learning Database of Density Functional Theory Hamiltonians for Twisted Materials
Ting Bao, Runzhang Xu, He Li +5
Moiré-twisted materials have garnered significant research interest due to their distinctive properties and intriguing physics. However, conducting first-principles studies on such…
Giant and controllable nonlinear magneto-optical effects in two-dimensional magnets
Dezhao Wu, Meng Ye, Haowei Chen +2
The interplay of polarization and magnetism in materials with light can create rich nonlinear magneto-optical (NLMO) effects, and the recent discovery of two-dimensional (2D) van d…
Equivariant Neural Network Force Fields for Magnetic Materials
Zilong Yuan, Zhiming Xu, He Li +6
Neural network force fields have significantly advanced ab initio atomistic simulations across diverse fields. However, their application in the realm of magnetic materials is stil…