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 t he embedded cluster method. This work is an alternative approach relat ive to the ICECAP method within which the embedded cluster model based on Johnson's Scattered Wave method is combined with the Mott-Littleto n method. The main features of the model are: self-interaction correct ion of single-particle energies in the ease of perfect crystals and po int defects whose states are in the band gap of a perfect crystal: Mot t-Littleton method modification allowing for the description of the de fect wave: function in the analytical form: construction of the cluste r one-electron potential when describing the I cst of the crystal in s hell model terms.