The formation energies of vacancies and interstitial ions in an anion sub-lattice, as well as antisite substitutions in vacancies of the cation sub-lattice, were calculated by using molecular statics methods within the Mott-Littleton approximation for defects in ionic crystals. The formation energies of O Frenkel pairs and a Schottky defect were determined. It was shown that an O Frenkel pair near to a Bi-O3 layer was energetically favored.

N.V.Moseev: Fizika Tverdogo Tela, 1995, 37[5], 1531-5 (Physics of the Solid State, 1995, 37[5], 829-31)