Defects in Ionic Crystals I. Improvement of the Method of Mott and Littleton and its Applications to Simple Defects

Abstract

An improvement of the method of Mott and Littleton is proposed, and its applications to simple defects are treated. The formation energies of Schottky defects in LiF, NaCl, NaBr, KCl, KBr, RbBr and AgCl crystals, and that of a Frenkel defect in AgCl crystal are calculated. More complicated defects will be treated in forthcoming papers.