FULL-POTENTIAL LINEAR-MUFFIN-TIN-ORBITAL ATOMIC-SPHERE APPROXIMATION CALCULATIONS OF THE ELECTRIC-FIELD GRADIENT IN HCP METALS

In this paper we suggest a new scheme for obtaining electronic contrib ution to the electric field gradient (EFG) at the nucleus. The EFG for ali HCP metals from Be to Cd is obtained from band structure calculat ions using the recently developed scheme of full-potential (FP) linear -muffin-tin-orbital (LMTO) formalism in the atomic-sphere approximatio n (ASA). This method is computationally very effective. A comparison w ith the theoretically most accurate full-potential linear augmented pl ane wave calculations and experimental values shows very good agreemen t. According to the investigations presented in this paper. FP-LMTO-AS A method is probably the best choice presently for the calculation of the EFG in more complicated compounds. (C) 1998 Elsevier Science B.V. All rights reserved.