Use of Wannier Function in the Calculations of Band Structure of Covalent Crystals

摘要

A variational procedure has been used to build up Wannier functions to study the energy bands of diamond, silicon and alpha -tin. For the case of silicon the Wannier function, density of charge and band structure are calculated self-consistently and a simple method in a non-self-consistent way has been used to compute the band structure of diamond, silicon and alpha -tin. The method seems to be effective to describe the electronic properties of covalent crystals. 14 refs, 5 figs, 4 tabs. (Atomindex citation 17:029364)