Density functional calculations on electronic and magnetic properties of Fe-Pt systems

The electronic structures and magnetic properties of Fe-Pt systems were calculated by CASTEP codes, which employed density functional theory, generalized gradient approximation (GGA), Perdew Burke Emzerh exchange correlation, Pulay density-mixing scheme and Ultra Soft pseudo potential. The band structures and density of states (DOS) were calculated, together with band populations and magnetic properties. The calculated results of alpha-Fe show the validatiy of this method in predication magnetic properties. It is found that as the Pt concentration increases, Fe 4s and 3d electrons decrease while 4p electrons increase, and the magnetic moment of Fe atom increases. Pt atoms also contribute to the magnetic moment due to polarization. The calculated magnetization agrees with experimental values quite well.