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cond-mat.mtrl-sci2026
Phaseless auxiliary-field quantum Monte Carlo method with spin-orbit coupling
Zheng Liu, Shiwei Zhang, Fengjie Ma
Spin-orbit coupling (SOC) is incorporated into the phaseless plane-wave-based auxiliary-field quantum Monte Carlo (pw-AFQMC) method. This integration is implemented using optimized…
cond-mat.mtrl-sci2025
Ferroelectricity originating from polar moiety flipping
Zengqian Wang, Yuanfang Yue, Z. Y. Xie +2
A wide variety of applications has inspired great interest in designing new materials and investigating fundamental physics in the ferroelectric field. In the concept of ferroelect…
cond-mat.mtrl-sci2025
Prediction of two-dimensional ferromagnetic VO layers in the hexagonal and tetragonal phases
Lihui Han, Lujia Tian, Bing-Xin Liu +4
Ferromagnetism in the two-dimensional materials is of great significance and has become an emerging topic. The ferromagnetic VS and VSe monolayers have been experimentally…