Modelling of structural and electronic properties surface (001) LaMnO3 perovskite structure

Abstract

Density functional theory method studied in detail the atomic and electronic structure of the surface (001) LaMnO₃ as cubic and orthorhombic crystal form. Calculations were carried out for non-stoichiometric plates with different electron densities near the surface. It is shown that the atomic / electronic properties of the surface (001) LaMnO₃ show a weak dependence on the magnetic ordering. There is a pronounced difference in surface energy between the cubic and orthorhombic phases. Found that in the calculation method of the density functional theory for the surface energy of about 0.75eV LaMnO₃.