The electronic and magnetic properties of half-metal type MnFe xCo 2-xSi (with x= 0, 0.25, 0.5, 0.75,1, 1.25, 1.5, 1.75, and 2) alloys

Abstract

The electronic and magnetic properties of MnFe xCo 2-xSi alloys have been calculated using density functional theory by Wien2k package, and a ferromagnetic ground state structure has been found for these alloys. The half-metallicity of the MnFe 0.25Co 1.75Si and MnFe 1.75Co 0.25Si is discussed in the light of changes in the orbital hybridization as a result of Fe and Co doping in MnCo 2Si and MnFe 2Si, respectively. The calculated magnetic moment of MnFe xCo 2-xSi alloys shows that the effect of Si atom on magnetic properties of these compounds is negligible compared to Mn, Fe, and Co atoms. The variation of magnetic moment versus x has been investigated. By fitting the nonlinear variation of the calculated magnetic moment versus concentration with third-order polynomials, the magnetic moment bowing factor has been calculated. © Springer Science+Business Media, LLC 2010.