Dr. Eugene Kotomin
My recent scientific activities are concerned with the theory of defects in solids, with ab initio and semi-empirical calculations of the electronic structure of perfect insulating crystals, surfaces and defects, with mechanisms of defect creation under irradiation, defect diffusion, and recombination, with the kinetics of bimolecular and tunnelling reactions. That is, I study problems related to both theoretical condensed matter physics and chemical physics of insulating solids, as well as to theoretical quantum chemistry of non-metallic crystals with special emphasis on thematerials science aspects.
During my stay in MPI, I have performed calculations of the effective diffusion coefficient in composites and two-phase heterogeneous materials, as well as the kinetics of diffusion-controlled self-organization and aggregation of radiation defects in oxide crystals. I perform ab initio and semi-empirical modelling of the atomic and electronic structure of different oxide surfaces (MgO, Al203, SrTiO3, BaTiO3, LaMn03, KNbO3) with emphasis on the surface relaxation and rumpling. I studied theoretically oxide surface reactivity - adsorption and dissociation of O2molecules, metal (Cu, Ag) film growth, segregation of impurities (Fe) to the surface, with emphasis on a role of surface defects (O and Me atom vacancies) in these processes. My recent studies are focused on properties of complex multicomponent perovskites (e.g. (La,Sr)MnO3, (La,Sr)(Co,Fe)O3, (Ba,Sr)(Co,Fe)O3) which are model materials for applications for permeation membranes and cathodes of solid oxide fuel cells.
- Formation and migration of oxygen vacancies in (La,Ba,Sr)(Co,Fe)O3-δ perovskites
- DFT-Based Analysis for Oxygen Incorporation Mechanism in Mixed Conducting Perovskites
- Confinement effects in ultrathin perovskite films: ab initio calculations
- Ab initio thermodynamics of defective oxide materials
- Ab inito thermodynamics: phase stability of perovskite solid solutions