The electronic structure of SiO₂, GeO₂ and intermediate Si_xGe_1-xO₂ compositions: experiment and theory

Abstract

Theoretical calculations are reported for SiO2, GeO2 and the intermediate composition Si.5Ge.5O2 which reproduce the main observed features and trends in experimental photoemission spectra. The agreement between the two establishes the importance of band theory in understanding the electronic structure of these materials, and demonstrates that detailed quantitative predictions are feasible for such complex materials in terms of the empirical tight-binding method. The calculations further establish that the structure in the valence bands is determined mainly by nearest- neighbor oxygen-oxygen interactions. © 1977.