137 citations · 246 across the 6 of their papers we have counts for
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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…
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…
Prediction of stable hafnium carbides: their stoichiometries, mechanical properties, and electronic structure
Qingfeng Zeng, Junhui Peng, Artem R. Oganov +6
Hafnium carbides are studied by a systematic search for possible stable stoichiometric compounds in the Hf-C system at ambient pressure using variable-composition ab initio evoluti…
Evolutionary search for new high-k dielectric materials: methodology and applications to hafnia-based oxides
Qingfeng Zeng, Artem R. Oganov, Andriy O. Lyakhov +6
High-k dielectric materials are important as gate oxides in microelectronics and as potential dielectrics for capacitors. In order to enable computational discovery of novel high-k…
Infrared Reflectance Spectrum of BN Calculated from First Principles
Yongqing Cai, Litong Zhang, Qingfeng Zeng +2
Using the linear response theory, the vibrational and dielectric properties are calculated for c-BN, w-BN and h-BN. Calculations of the zone-center optical-mode frequencies (includ…
First-principles study of vibrational and dielectric properties of β-Si3N4
Yongqing Cai, Qingfeng Zeng, Litong Zhang +2
First-principles calculations have been conducted to study the structural, vibrational and dielectric properties of β-Si3N4. Calculations of the zone-center optical-mode frequencie…