Calculation of the spin-polarized energy-band structure of LaNi5and GdNi5

Abstract

Spin-polarized energy bands, the density of states, and the magnetic moments are calculated for the intermetallic compounds La${\mathrm{Ni}}_5$ and Gd${\mathrm{Ni}}_5$ with the use of the self-consistent augmented-plane-wave method. The calculations reveal a charge transfer of 1.5 electrons from La to Ni but no charge transfer from Gd to Ni. The calculated width of the $3d$ band and the calculated electronic specific-heat coefficient for La${\mathrm{Ni}}_5$ are in good agreement with the ultraviolet photoelectron spectroscopy results and measured electronic specific-heat data.