Self-consistent non-muffin-tin augmented-plane-wave calculation of the band structure of silicon

Abstract

The augmented-plane-wave formalism of Rudge has been applied to the calculation of the band structure of silicon. Non-muffin-tin terms in the potential both inside and outside the muffin-tin radius have been included. The calculation has been carried out to self-consistency yielding a valence band in very good agreement with experiments. As in other first-principles calculations, the conduction band is only in qualitative agreement with experiment, although a better agreement is found for the non-self-consistent bands.