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Phagraphene: A Low-Energy Graphene Allotrope Composed of 5-6-7 Carbon Rings with Distorted Dirac Cones.
- Zhenhai Wang, Xiang-Feng Zhou, A. Oganov
- PhysicsNano letters
- 16 June 2015
TLDR
Novel superhard B-C-O phases predicted from first principles.
- Shengnan Wang, A. Oganov, M. M. Davari Esfahani
- ChemistryPhysical chemistry chemical physics : PCCP
- 8 January 2016
TLDR
New Tungsten Borides, Their Stability and Outstanding Mechanical Properties.
- A. Kvashnin, H. Zakaryan, A. Oganov
- Materials ScienceThe journal of physical chemistry letters
- 2 June 2018
TLDR
The phase diagram and hardness of carbon nitrides
- Huafeng Dong, A. Oganov, Qiang Zhu, G. Qian
- Physics, Materials ScienceScientific reports
- 13 August 2014
TLDR
Superconductivity of novel tin hydrides (SnnHm) under pressure
- M. Mahdi Davari Esfahani, Zhenhai Wang, Xiang-Feng Zhou
- PhysicsScientific reports
- 23 December 2015
TLDR
Pressure-induced novel compounds in the Hf-O system from first-principles calculations
- Jin Zhang, A. Oganov, Xinfeng Li, K. Xue, Zhenhai Wang, Huafeng Dong
- Chemistry
- 1 September 2015
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 and HfO3 are…
Improving the optical absorption of BiFeO3 for photovoltaic applications via uniaxial compression or biaxial tension
- Huafeng Dong, Zhigang Wu, Shanying Wang, W. Duan, Jingbo Li
- Physics, Materials Science
- 21 February 2013
First-principles computations are employed to investigate the electronic structures and optical absorption of rhombohedral BiFeO3 under uniaxial compression and biaxial tension. We find that the…
Synthesis of Ultra-incompressible sp3-Hybridized Carbon Nitride with 1:1 Stoichiometry
- E. Stavrou, S. Lobanov, A. Goncharov
- Chemistry
- 11 December 2014
The search of compounds with CxNy composition holds great promise for creating materials which would rival diamond in hardness due to the very strong covalent C–N bond. Early theoretical and…
Nitrogen oxides under pressure: stability, ionization, polymerization, and superconductivity
- Dongxu Li, A. Oganov, Huafeng Dong
- ChemistryScientific reports
- 28 June 2015
TLDR
Prediction of a stable post-post-perovskite structure from first principles
- Changsong Xu, Bin Xu, L. Bellaiche
- Materials Science
- 19 October 2014
A novel stable crystal structure is discovered in a variety of $AB{O}_{3},AB{F}_{3}$, and ${A}_{2}{O}_{3}$ compounds, via the use of first principles. This novel structure appears under hydrostatic…
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