Application of the embedding potential method in calculations of the electronic structure and X-ray emission spectra of crystal MgO clusters

Abstract

K and L X-ray emission spectra of Mg atoms in a MgO crystal are calculated. The wave functions and energies of the crystal needed for calculating the intensities of these spectra are obtained in calculations of crystalline clusters by the embedding potential method. In this method, a finite cluster is considered instead of an infinite crystal and the effect of the crystalline environment on the cluster is simulated by a potential that is usually called the “embedding potential.” The electronic structure of clusters of different sizes and geometries in the embedding potential field is calculated by the Hartree-Fock and density functional methods. Qualitative agreement between calculated spectra and experimental data testifies that the embedding potential correctly describes the effect of the crystalline environment on the cluster.