Wave Functions for Electron-Excess Color Centers in Alkali Halide Crystals

Publisher Summary The chapter describes wave functions for electron-excess color centers in alkali halides of the NaCl structure. The importance of color centers in the alkali halides derives not only from their inherent significance, but also from the fact that they are among the simplest defects in some of the simplest solids. Thus, they provide an important testing ground for various theories of deep traps. Methods of calculation may be worked out for these simple centers, and they can be checked by comparison with a wide variety of experimental data. The material discussed in this chapter indicates that the effective mass approximation cannot be trusted in deep trap problems. Nor can the MO-LCAO method be employed, except where the orbitals used in the expansions do not overlap to any appreciable extent. Methods entailing the use of orthogonalized orbitals, localized in the vacancy (or vacancies), are far more accurate, and are likely to assume increasing importance in the study of other deep trap problems.

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