Hyperfine Interactions of57Fe in Pt3Fe - Ab Initio and Mössbauer Effect Studies

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