185 citations · 1.2k across the 25 of their papers we have counts for
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cond-mat.mtrl-sci2021★ 48 cited
Superionic silica-water and silica-hydrogen compounds under high pressure
Hao Gao, Cong Liu, Jiuyang Shi +6
Silica, water and hydrogen are known to be the major components of celestial bodies, and have significant influence on the formation and evolution of giant planets, such as Uranus…
cond-mat.mtrl-sci2021★ 20 cited
Topological insulators in the NaCaBi family with large SOC gaps
Dexi Shao, Zhaopeng Guo, Xianxin Wu +4
By means of first-principles calculations and crystal structure searching techniques, we predict that a new NaCaBi family crystallized into the ZrBeSi-type structure (\ie $P6_{3}/m…
cond-mat.mtrl-sci2021★ 44 cited
Enhancing Crystal Structure Prediction by decomposition methods based on graph theory
Hao Gao, Junjie Wang, Yu Han +1
Crystal structure prediction algorithms have become powerful tools for materials discovery in recent years, however, they are usually limited to relatively small systems. The main…