Full-potential linear-muffin-tin orbital atomic-sphere approximation calculations of the electric field gradient in HCP metals

Abstract In this paper we suggest a new scheme for obtaining electronic contribution to the electric field gradient (EFG) at the nucleus. The EFG for all HCP metals from Be to Cd is obtained from band structure calculations using the recently developed scheme of full-potential (FP) linear-muffin-tin-orbital (LMTO) formalism in the atomic-sphere approximation (ASA). This method is computationally very effective. A comparison with the theoretically most accurate full-potential linear augmented plane wave calculations and experimental values shows very good agreement. According to the investigations presented in this paper, FP–LMTO–ASA method is probably the best choice presently for the calculation of the EFG in more complicated compounds.