Eugene A. Kotomin

TL;DR: In this paper, the results of calculations of surface relaxation and rumpling with two different terminations (SrO and TiO) are presented and discussed, based on ab initio Hartree-Fock method with electron correlation corrections and density functional theory calculations with different exchange-correlation functionals, including hybrid exchange techniques.

TL;DR: In this paper, a survey of recent theoretical studies of point defects in simple oxides with emphasis on highly ionic MgO, partly-covalent corundum (Al2O3) and ferroelectric KNbO3 is presented.

TL;DR: It is demonstrated that it is the combined experimental and theoretical analysis of all major elementary steps of the oxygen reduction reaction which allows us to predict the rate determining steps for a given material under specific operational conditions and thus control and improve SOFC performance.

TL;DR: Ab initio atomic and electronic structure calculations, performed on the Ti(0001)/Li2O(111) model interface, indicate the validity of the phenomenological model of interfacial Li storage and provide a deeper insight into the local situation.

TL;DR: In this paper, a review of the analysis of the hierarchy of equations for many-point reactant densities involved in three kinds of basic bimolecular reactions in condensed media is given.