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cond-mat.mtrl-sci2025
A Universal Spin-Orbit-Coupled Hamiltonian Model for Accelerated Quantum Material Discovery
Yang Zhong, Rui Wang, Xingao Gong +1
The accurate modeling of spin-orbit coupling (SOC) effects in diverse complex systems remains a significant challenge due to the high computational demands of density functional th…
cond-mat.mtrl-sci2025
Orbital Order Triggered Out-of-Plane Ferroelectricity in Magnetic Transition Metal di-halide Monolayers
Xiao-Feng Luo, Xu He, Rui Wang +2
Although multiferroics have undergone extensive examination for several decades, the occurrence of ferroelectricity induced by orbital order is only scarcely documented. In this st…
cond-mat.mtrl-sci2024
Identifying Direct Bandgap Silicon Structures with High-throughput Search and Machine Learning Methods
Rui Wang, Hongyu Yu, Yang Zhong +1
Utilizations of silicon-based luminescent devices are restricted by the indirect-gap nature of diamond silicon. In this study, the high-throughput method is employed to expedite di…