114 citations · 1k across the 36 of their papers we have counts for
36 papers
First-principles study of structural and electronic properties of multiferroic oxide Mn3TeO6 under high pressure
Xiao-Long Pan, Hao Wang, Lei Liu +2
Mn3TeO6 (MTO) has been experimentally found to adopt a P21/n structure under high pressure, which exhibits a significantly smaller band gap compared to the atmospheric R-3 phase. I…
Prediction of Superionic State in LiH2 at Conditions Enroute to Nuclear Fusion
Fude Li, Hao Wang, Jinlong Li +1
Hydrogen and lithium, along with their compounds, are crucial materials for nuclear fusion research. High-pressure studies have revealed intricate structural transitions in all the…
Prediction of novel final phases in aged uranium-niobium alloys
Xiao L. Pan, Hao Wang, Lei L. Zhang +4
Ordered intermetallics are long believed to be the final products of the aging of U-Nb solid solutions at low temperatures, a crucial property for the practical applications of thi…
Full Temperature-Dependent Potential and Anharmonicity in Metallic Hydrogen: Colossal NQE and the Consequences
Hua Y. Geng
The temperature-dependent effective potential (TDEP) method for anharmonic phonon dispersion is generalized to the full potential case by combining with path integral formalism. Th…
Lattice dynamics and elastic properties of alpha-U at high-temperature and high-pressure by machine learning potential simulations
Hao Wang, Xiao-Long Pan, Yu-Feng Wang +3
Studying the physical properties of materials under high pressure and temperature through experiments is difficult. Theoretical simulations can compensate for this deficiency. Curr…
MyElas: An automatized tool-kit for high-throughput calculation, post-processing and visualization of elasticity and related properties of solids
Hao Wang, Y. C. Gan, Hua Y. Geng +1
Elasticity is one of the most fundamental mechanical properties of solid. In high-throughput design of advanced materials, there is an imperative demand for the capability to quick…