Calculations of the electric field gradient in hcp metals using the full-potential linear-muffin-tin orbital method

Abstract

In this paper we suggest a new scheme for obtaining the 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). A comparison with the most accurate full-potential (FP) linear augmented plane wave (LAPW) calculations and experimental values shows very good agreement. According to the investigations presented in this paper, the FP-LMTO-ASA method is probably the best choice presently for the calculation of the EFG in more complicated compounds.