Nature of electronic states and optical functions of sodium oxyanionic compounds

Abstract

The band structure, the density of states, the partial electron densities, and optical functions (such as permittivity, refraction index, reflection and absorption coefficients) of sodium nitrite, nitrate, carbonate, chlorate, sulfite, perchlorate, and sulfate are calculated in a local approximation of the density-functional theory using the Troullier-Martins pseudopotentials in the basis of numerical pseudoatomic orbitals. The nature of the upper valence bands and the lower empty bands is established. It is shown that the specific features of the optical functions at energies of up to 8 eV and at E> 8 eV are due to the excitation of electrons into a localized anionic conduction band and into the bands of anion-cation states, respectively. The results are compared to experimental photoelectron spectra and reflection and absorption spectra.