930 citations · 1.5k across the 11 of their papers we have counts for
11 papers
Emergence of Diffusional Hydrogen Escape in High- Superconducting Calcium Superhydride at Megabar Pressures
Xixi Jia, Haoran Chen, Xiaoqiu Ye +4
High-pressure metal superhydrides have attracted intense scientific interest due to their remarkable superconducting properties. While superconductivity is known to be sensitive to…
Design and Synthesis of Clathrate LaB8 with Superconductivity
Liang Ma, Xin Yang, Guangtao Liu +6
Boron-based clathrate materials, typically with three-dimensional networks of B atoms, have tunable properties through substitution of guest atoms, but the tuning of B cages themse…
En route to high Tc superconductivity via Rb substitution of guest metal atoms in SrB3C3 clathrate
Peiyu Zhang, Xue Li, Xin Yang +3
Recently, a host/guest clathrate SrB3C3 with sp3-bonded boron-carbon framework was synthesized at around 50 GPa. On the basis of electron count, the structure is understood as gues…
Construction of crystal structure prototype database: methods and applications
Chuanxun Su, Jian Lv, Quan Li +4
Crystal structure prototype data have become a useful source of information for materials discovery in the fields of crystallography, chemistry, physics, and materials science. Thi…
Inverse Design of Inorganic Electrides
Yunwei Zhang, Hui Wang, Yanchao Wang +2
Electrides are ionic solids that consist of cationic frameworks and anionic electrons trapped in the voids of lattices. Organic electrides exist in a large abundance, but the therm…
ATLAS: A Real-Space Finite-Difference Implementation of Orbital-Free Density Functional Theory
Wenhui Mi, Xuecheng Shao, Chuanxun Su +8
Orbital-free density functional theory (OF-DFT) is a promising method for large-scale quantum mechanics simulation as it provides a good balance of accuracy and computational cost.…
Tellurium Hydrides at High Pressures: High-temperature Superconductors
Xin Zhong, Hui Wang, Jurong Zhang +6
Observation of high-temperature superconductivity in sulfur hydrides at megabar pressures has generated an irresistible wave on searching for new superconductors in other compresse…
Stable Xenon Nitride at High Pressures
Feng Peng, Yanchao Wang, Hui Wang +2
Nitrides in many ways are fascinating since they often appear as superconductors, high energy density and hard materials. Though there exist a large variety of nitrides, noble gas…
Bonding, structures, and band gap closure of hydrogen at high pressures
Alexander F. Goncharov, John S. Tse, Hui Wang +4
We have studied dense hydrogen and deuterium experimentally up to 320 GPa and using ab initio molecular dynamic (MD) simulations up to 370 GPa between 250 and 300 K. Raman and opti…
Superconductive "sodalite"-like clathrate calcium hydride at high pressures
Hui Wang, John S. Tse, Kaori Tanaka +2
Hydrogen-rich compounds hold promise as high-temperature superconductors under high pressures. Recent theoretical hydride structures on achieving high-pressure superconductivity ar…
Quasi-molecular and atomic phases of dense solid hydrogen
Hanyu Liu, Hui Wang, Yanming Ma
The high-pressure phases of solid hydrogen are of fundamental interest and relevant to the interior of giant planets; however, knowledge of these phases is far from complete. Parti…