Tests of the CNDO method for the band structure of crystalline solids: I. Calculations on lithium fluoride

Abstract

The feasibility of using the CNDO method for the calculation of the band structure of crystalline solids has been investigated by means of calculations on model systems comprising various configurations of lithium and fluorine atoms. These include a one dimensional linear chain and various planar and cubic structures containing up to 27 atoms. These results show that the typical band structure associated with ionic crystals is reproduced and that a comparison between these results and those of previous experimental and theoretical studies gives encouragement as to the applicability of this method to aspects of the properties of crystalline solids.