Band structure of ZnO using the LMTO method

Abstract

The electronic band structure of ZnO is calculated using the LMTO-ASA method. The Zn 3d states are treated self-consistently with the rest of the valence electrons. The effect of the mixing of the Zn 3d states with the O 2s and 2p states are discussed. The resulting band structure is in good agreement with experimental results.