99 citations · 189 across the 8 of their papers we have counts for
3 papers · 2 filters
First principles calculations of oxygen adsorption on the UN (001) surface
Yuri F. Zhukovskii, Dmitry Bocharov, Eugene Kotomin +2
Fabrication, handling and disposal of nuclear fuel materials require comprehensive knowledge of their surface morphology and reactivity. Due to unavoidable contact with air compone…
Phonon Calculations in Cubic and Tetragonal Phases of SrTiO3: a Comparative LCAO and Plane Wave Study
Robert A. Evarestov, Evgeny Blokhin, Denis Gryaznov +2
The atomic, electronic structure and phonon frequencies have been calculated in a cubic and low-temperature tetragonal SrTiO3 phases at the ab initio level. We demonstrate that the…
Hybrid density functional theory calculations on phonons in LaCoO3
Denis Gryaznov, Robert A. Evarestov, Joachim Maier
Phonon frequencies at Gamma-point in non-magnetic rhombohedral phase of LaCoO3 were calculated using density functional theory (DFT) with hybrid exchange correlation functional PBE…