Investigation of the electronic structure of point defects in ionic crystals by the cluster scattered wave method with the self-consistent calculation of the lattice distortion and long-range polarization

This paper describes the calculations of the electronic structures of the F-center in NaCl, pure anion vacancy. F+ and F-centers in MgO by the embedded cluster method. This work is an alternative approach relative to the ICECAP method within which the embedded cluster model based on Johnson's Scattered Wave method is combined with the Mott-Littleton method. The main features of the model are: self-interaction correction of single-particle energies in the ease of perfect crystals and point defects whose states are in the band gap of a perfect crystal: Mott-Littleton method modification allowing for the description of the defect wave: function in the analytical form: construction of the cluster one-electron potential when describing the I cst of the crystal in shell model terms.