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- Chinese Academy of SciencesCN16 papers
- Ministry of Industry and Information TechnologyCN16 papers
- Tsinghua UniversityCN16 papers
- Xi'an Jiaotong UniversityCN16 papers
- Xidian UniversityCN14 papers
- Australian National UniversityAU11 papers
- Moscow Institute of Physics and TechnologyRU11 papers
- University of Chinese Academy of SciencesCN10 papers
- Nankai UniversityCN9 papers
- Fudan UniversityCN8 papers
- Centre National de la Recherche ScientifiqueFR7 papers
- Instituto de Ciencia de Materiales de MadridES7 papers
5 papers · 2 filters
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…
Prediction of a Stable Post-Post-Perovskite Structure from First Principles
Changsong Xu, Bin Xu, Yurong Yang +6
A novel stable crystallographic structure is discovered in a variety of ABO3, ABF3 and A2O3 compounds (including materials of geological relevance, prototypes of multiferroics, exh…
Unexpected Reconstruction of the alpha-Boron (111) Surface
Xiang-Feng Zhou, Artem R. Oganov, Xi Shao +2
We report on a novel reconstruction of the alpha-boron (111) surface, discovered using an ab initio evolution structure search, and reveal that it has an unexpected neat structure…
The Phase Diagram and Hardness of Carbon Nitrides
Huafeng Dong, Artem R. Oganov, Qiang Zhu +1
Novel superhard materials, especially those with superior thermal and chemical stability, are needed to replace diamond. Carbon nitrides (C-N), which are likely to possess these ch…
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…