Lattice relaxation around impurity pairs in alkali halides

Abstract

The rigid ion model is applied to the calculation of the relaxation of the lattice around single impurities and pairs of impurities in alkali halide host-defect systems. The calculated relaxation of nearest neighbors is typically a few percent of the host crystal lattice constant. Relaxation falls off with increasing distance from the defects. Nearest neighbor force constants derived from this calculation are, in some cases, in good agreement with those obtained by fitting the resonant absorption frequencies of the vibrational modes of these impurity centres to a molecular model. In other cases the extreme anisotropy of the relaxed force constants is seen to prevent the application of a simple molecular model. The calculated force constants, when used in a linear chain model, give good qualitative agreement with experiment.