Abstract
AbstractThe aspherical valence charge parts are deduced for the rock‐salt structure compounds NaF and MgO by means of a bond charge (BC) model. The valence charge density is described by spherical atoms and an additional particle near the anions in the 〈100〉 directions. The BC amount is smaller according to the dielectric theory, but the other parmeters as position and extension follow its tendency. The anharmonic core vibrations of atoms, the asphericity of the bond charge and its dynamical properties are essential for the zincblende to rock‐salt phase transition.
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