Hyperfine interactions of 57Fe in Pt3Fe in Pt 3Fe - Ab initio and Mossbauer effect studies

Abstract

The Mossbauer effect and ab initio investigations of an electric ¯eld gradient at 57Fe nuclei in Pt3Fe compound are presented. It is shown that nonzero 57Fe electric ¯eld gradient exists in the cubic Pt3Fe. Ab initio study of Pt3Fe in antiferromagnetic state con¯rms the presence of electric ¯eld gradient at 57Fe nuclei. Lattice, local valence electron (3d, 4p) and weakly bound 3p core electron contributions to electric ¯eld gradient are separated out and discussed in the context of the electronic structure changes upon the antiferromagnetic phase transition.