The electronic structure of α-quartz: A periodic Hartree–Fock calculation

Abstract

The electronic structure of α-quartz has been calculated using the periodic Hartree–Fock method. Charge density maps, band structure, and density of states have been computed and are discussed. An overall agreement with available experimental results and with previous calculations performed within different theoretical approaches is found. In particular it is shown that ‘‘cluster type’’ calculations on molecules such as H6Si2O7 accurately reproduce the charge density in the neighborhood of the bridging oxygen. Geometry optimizations yield realistic values of the SiO bond length and of the SiOSi angle.