90 citations · 201 across the 6 of their papers we have counts for
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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…
Helium Behavior in Oxide Nuclear Fuels: First Principles Modeling
D. Gryaznov, S. Rashkeev, E. A. Kotomin +2
UO2 and (U,Pu)O2 solid solutions (the so-called MOX) nowadays are used as commercial nuclear fuels in many countries. One of the safety issues during the storage of these fuels is…
Ab initio DFT+U study of He atom incorporation into UO2 crystals
Denis Gryaznov, Eugene Heifets, Eugene Kotomin
We present and discuss results of a density functional theory (DFT) study of a perfect UO2 crystals and He atoms in octahedral interstitial positions. We have calculated basic bulk…
The first principles calculations of the atomic and electronic structure of cubic and orthorhombic LaMnO3 surfaces
Yu. A. Mastrikov, E. A. Kotomin, E. Heifets +1
Combining GGA-plane wave approach as implemented into the VASP - 4.6.19 computer code with a slab model, we studied in detail the atomic and electronic structure of the LaMnO3 surf…
First principles modeling of oxygen adsorption on LaMnO3 (001) surface
Eugene A. Kotomin, Yuri A. Mastrikov, Eugene Heifets +1
We present and discuss the results of ab initio DFT plane-wave supercell calculations of the atomic and molecular oxygen adsorption and diffusion on the LaMnO3 (001) surface which…
Ab initio calculations of the atomic and electronic structures for ABO3 perovskite (001) surfaces
S. Piskunov, E. A. Kotomin, E. Heifets
We present the results of first-principles calculations on two possible terminations of the (001) surfaces of SrTiO3 (STO), BaTiO3 (BTO), and PbTiO3 (PTO) perovskite crystals. Atom…