Ab initio study of electronic structure and magnetic properties of Gd(Ni 1-xFex)3 alloys

Abstract

We present the ab initio investigations of the electronic and magnetic properties of magnetocaloric Gd(Ni1􀀀xFex)3 alloys. To simulate fractional concentrations the supercell approach was implemented and di erent con gurations of iron atoms were considered. Energetical analysis of site preference and magnetic order was performed. The concentration dependence of the averaged total and local magnetic moments and of the valence band photoemission spectra are presented and discussed in reference to experimental data.