Three-Center Corrections to the NaCl Valence Band

Publisher Website
Google Scholar
Abstract
The tight-binding method including certain three-center terms has been applied to obtain the structure of the valence bands for NaCl. Two methods have been used. In the first method, which uses the traditional method of applying tight-binding theory, three-center terms are neglected, except those due to the long-range part of the ionic potential. In the second method, a spherical averaging technique is employed to include the three-center terms due to the short-range-potential terms. It is seen that there is a small difference in the band parameters obtained from the two methods; however, the effects on the band structures themselves are rather pronounced. Results are obtained with and without spin-orbit interaction. Some discussion of the different results is included and suggestions are made for future improvement of calculations of this nature.