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cond-mat.mtrl-sci2015★ 1 cited
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…
cond-mat.mtrl-sci2014
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…
cond-mat.mtrl-sci2014
Exploration of stable compounds, crystal structures, and superconductivity in the Be-H system
Shuyin Yu, Qingfeng Zeng, Artem R. Oganov +3
Using first-principles variable-composition evolutionary methodology, we explored the high-pressure structures of beryllium hydrides between 0 and 400 GPa. We found that BeH re…