Comparative study of magnetic properties of dilute Fe doped with transition magnetic ions and GaN, InN doped with rare-earth magnetic ions

Abstract

We report on ab initio computational results for the density of state (DOS) and local magnetic moment of Fe alloys lightly doped with 3d Cr and Mn transition metals impurities. The DOS and local magnetic moment of both doped systems were calculated using spin local-density approximation within the framework of density functional theory by employing the Korringa–Kohn–Rostoker Green's-function and LIyod's methods. Our results show drastic variations of DOS and local magnetic moments of both doped systems as compared to that of pure Fe. Our results agree fairly well with the available experimental results on Fe doped with 3d and 4d transition impurities. In addition, the effective magnetic moments of GaN and InN doped with rare-earth magnetic ions have been calculated using Vienna ab initio simulation package (VASP) and Cowan's atomic Hartree–Fock (HF) code with relativistic correction. Our results indicate that doping a non-magnetic compounds with a magnetic impurity leads to an effective magnetic dipole moment that are quite larger than the magnetic moment obtained by doping a magnetic material with a magnetic impurity.