137 citations · 547 across the 13 of their papers we have counts for
13 papers
Novel high-pressure calcium carbonates
Xi Yao, Congwei Xie, Xiao Dong +2
Calcium and magnesium carbonates are believed to be the host compounds for most of the oxidized carbon in the Earth's mantle. Here, using evolutionary crystal structure prediction…
Effect of carbon vacancies on structural and mechanical properties of stable zirconium carbides: A first principles study
Congwei Xie, Artem R. Oganov, Duan Li +4
By using evolutionary algorithm USPEX, we have predicted a number of stable zirconium carbides. In addition to the well-known rocksalt-type stoichiometric ZrC (Fm-3m), present pred…
Emergence of novel hydrogen chlorides under high pressure
Qingfeng Zeng, Shuyin Yu, Duan Li +2
HCl, a 'textbook' example of a polar covalent molecule, is a well-known compound of hydrogen and chlorine. Inspired by the discovery of unexpected stable stoichiometries of sodium…
Phase stability, chemical bonding and mechanical properties of titanium nitrides: A first-principles study
Shuyin Yu, Qingfeng Zeng, Artem R. Oganov +2
We have performed first-principles evolutionary searches for all stable titanium nitrides and have found, in addition to the well-known rocksalt-type TiN, new ground states TiN…
Diverse Chemistry of Stable Hydronitrogens, and Implications for Planetary and Materials Sciences
Guang-Rui Qian, Haiyang Niu, Chao-Hao Hu +3
Nitrogen hydrides, including ammonia (NH3), hydrazine (N2H4), hydrazoic acid (HN3) and etc, are compounds of great fundamental and applied importance. Their high-pressure behavior…
Formation of Stoichiometric CsF Compounds
Qiang Zhu, Artem R. Oganov, Qingfeng Zeng
Alkali halides , have been viewed as typical ionic compounds, characterized by 1:1 ratio necessary for charge balance between M and X. It was proposed that group I elem…