99 citations · 356 across the 8 of their papers we have counts for
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Ab initio simulations of oxygen interaction with surfaces and interfaces in uranium mononitride
D. Bocharov, D. Gryaznov, Yu. F. Zhukovskii +1
The results of DFT supercell calculations of oxygen behavior upon the UN (001) and (110) surfaces as well as at the tilt grain boundary are presented. Oxygen adsorption, migration,…
Ab initio modelling of UN grain boundary interfaces
Eugene A. Kotomin, Yuri F. Zhukovkii, Dmitry Bocharov +1
The uranium mononitride (UN) is a material considered as a promising candidate for Generation-IV nuclear reactor fuels. Unfortunately, oxygen in air affects UN fuel performance and…
Oxygen vacancy formation energies in Sr-doped complex perovskites: ab initio thermodynamic study
Denis Gryaznov, Mike W. Finnis, Robert Evarestov +1
La1-xSrxCo0.25Fe0.75O3-delta is known as one of the best cathode materials for permeation membranes and solid oxide fuel cells. Optimization of its chemical composition is a challe…
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…
Density functional theory calculations on magnetic properties of actinide compounds
Denis Gryaznov, Eugene Heifets, David Sedmidubsky
We have performed a detailed analysis of the magnetic (collinear and noncollinear) order and atomic and the electron structures of UO2, PuO2 and UN on the basis of density function…