First-principles calculation of the electric-field gradient in hcp metals

Abstract

The electric-field gradient (EFG) for all hcp metals from Be to Cd is obtained from energy-band calculations using the full-potential linearized-augmented-plane-wave (LAPW) method. Our first-principles method, which does not rely on any Sternheimer antishielding factor, yields EFG’s in good agreement with experiment and predicts also the sign of the EFG’s. The EFG was found to be determined mainly by the nonspherical distribution of the valence-electron density close to the nucleus. In general, contributions to the EFG originating from p states dominate. This is the case even for transition metals, where the d anisotropy is large.