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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…