Normalization of the single OPW conduction electron states in first principles pseudopotential calculations of phonon spectra

Abstract

In a previous paper (Cutler et al., 1975) a more accurate expression, using explicit conduction wavefunctions, was derived for the orthogonalization hole density n^0H(r) and used in nonlocal pseudopotential calculations of phonon spectra of simple and d-band metals. The results show significant differences with phonon curves obtained from the same formalism but using an approximate n^0H(r). The effect of exact normalization of the single orthogonalized plane wave (OPW) conduction electron wavefunctions used to construct the exact n^OH(r) is now reported. It is found that normalization corrections do not significantly alter the phonon spectra.