669 citations · 959 across the 15 of their papers we have counts for
15 papers
High-throughput screening of strong electron-phonon couplings in ternary metal diborides
Renhai Wang, Yang Sun, Feng Zhang +7
We perform a high-throughput screening on phonon-mediated superconductivity in ternary metal diboride structure with alkali, alkaline earth, and transition metals. We find 17 groun…
Stability of xenon-sodium compounds at moderately low pressures
Shaoxiong Wang, Huafeng Dong, Junhao Peng +5
A growing body of theoretical and experimental evidence suggests that inert gases (He, Ne, Ar, Kr, Xe, Rn) become less and less inert under increasing pressure. Here we use the ab…
Theoretical study of the pressure-induced structure, phase transition, mechanical and electronic properties in the V-N system
Jin Zhang, Xinfeng Li, Xiao Dong +2
Stable compounds in the V-N system are systematically searched and four new high-pressure phases are found, including C2/m-VN, Pbam-VN, Pnma-VN and I4/mcm-VN. V…
High-Temperature Superconductivity in the Ti--H System at High Pressures
Jin Zhang, Jeffrey M. McMahon, Artem R. Oganov +4
Search for stable high-pressure compounds in the Ti--H system reveals the existence of titanium hydrides with new stoichiometries, including Ibam-TiH, I4/m-TiH,…
Novel magnesium borides and their superconductivity
M. M. Davari Esfahani, Q. Zhu, H. Dong +4
With the motivation of searching for new superconductors in the Mg-B system, we performed ab initio evolutionary searches for all the stable compounds in this binary system in the…
Superconductivity of novel tin hydrides (SnH) under pressure
M. Mahdi Davari Esfahani, Zhenhai Wang, Artem R. Oganov +5
With the motivation of discovering high-temperature superconductors, evolutionary algorithm is employed to search for all stable compounds in the Sn-H system. In addition to the tr…
Prediction of Novel Stable 2D-Silicon with Fivefold Coordination
Zhenhai Wang, Mingwen Zhao, Xiang-Feng Zhou +6
Silicene, an analogue of graphene, was so far predicted to be the only two-dimensional silicon (2D-Si) with massless Dirac fermions. Here we predict a brand new 2D-Si Dirac semimet…
Pressure induced novel compounds in the Hf-O system from first-principles calculations
Jin Zhang, Artem R. Oganov, Xinfeng Li +3
Using first-principles evolutionary simulations, we have systematically investigated phase stability in the Hf-O system at pressure up to 120 GPa. New compounds Hf5O2, Hf3O2, HfO a…
Nitrogen oxides under pressure stability, ionization, polymerization, and superconductivity
Dongxu Li, Artem R. Oganov, Xiao Dong +4
Nitrogen oxides are textbook class of molecular compounds, with extensive industrial applications. Nitrogen and oxygen are also among the most abundant elements in the universe. We…
Phagraphene: A Low-energy Graphene Allotrope composed of 5-6-7 Carbon Rings with Distorted Dirac Cones
Zhenhai Wang, Xiang-Feng Zhou, Xiaoming Zhang +4
Using systematic evolutionary structure searching we propose a new carbon allotrope, phagraphene, standing for penta-hexa-hepta-graphene, because the structure is composed of 5-6-7…
Novel lithium-nitrogen compounds at ambient and high pressures
Yanqing Shen, Artem R. Oganov, Guangri Qian +3
Using ab initio evolutionary simulations, we predict the existence of five novel stable Li-N compounds at pressures from 0 to 100 GPa (Li13N, Li5N, Li3N2, LiN2, and LiN5). Structur…
Synthesis of ultra-incompressible sp3-hybridized carbon nitride
Elissaios Stavrou, Sergey Lobanov, Huafeng Dong +4
Search of materials with C-N composition hold a great promise in creating materials which would rival diamond in hardness due to the very strong and relatively low-ionic C-N bond.…
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…
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…
Tuning polarization and elasticity properties by uniaxial stress in BiFeO3
Huafeng Dong, Jingbo Li, Zhigang Wu
The changes of polarizational, elastic and structural properties of mutiferroic BiFeO3 under [111] direction uniaxial stress are calculated using density functional theory within t…