Electronic structure characterization of six semiconductors through their localized Wannier functions

Abstract

The crystalline orbitals of six semiconductors (Si, C, BP, AlP, SiC and BN) are localized according to a Wannier–Boys mixed scheme recently implemented. The degree of localization, size and shape of the localized crystalline orbitals are documented by means of various indices (centroid position, second order central moment tensor, its eigenvalues and principal axes, Mulliken population analysis and atomic localization indices) and through their graphical representations. Systematic trends along the series are observed, and are correlated to the Pauling electronegativity scale and the calculated band gap.