Systematic studies were made of the effect of point defects upon the electronic structure, chemical bonding and ionic conductivity of classical ionic conductors by using the non-empirical LMTO method in the tight-binding approximation; together with Hückel’s semi-empirical method. The energies of formation and interaction of anti-Frenkel defects were calculated, and the effect of defect clustering in these compounds was detected. This effect was responsible for the emergence of the superionic state and for the anomalous physicochemical properties of the solid electrolytes. Stabilization methods were proposed for the fluorite structure.

Defect Clustering and Transport Properties of Oxide and Fluoride Ionic Conductors with Fluorite Structure - Quantum-Chemical Approach. V.M.Zainulia, V.P.Zhukov: Fizika Tverdogo Tela, 2001, 43[9], 1619-31 (Physics of the Solid State, 2001, 43[9], 1686-99)