Electronic structure and electric field gradient calculations for Hf2Fe intermetallic compounds

Abstract

Using the first-principles full-potential linear muffin-tin orbital method in the atomic sphere approximation, we have calculated the electronic structure of the intermetallic compound Hf2Fe, and evaluated the electric field gradients (EFGs) at all of the three inequivalent positions (two Hf and one Fe) in its lattice. The-main results extracted from the experimental investigations, concerning the different magnitudes and origins of the EFGs at inequivalent Hf sites, are correctly reproduced. The possible mechanisms of formation of the EFGs at these sites are analysed and discussed.