Abstract
The electronic and magnetic properties of MnFe x Co2−x Si 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 MnFe0.25Co1.75Si and MnFe1.75Co0.25Si is discussed in the light of changes in the orbital hybridization as a result of Fe and Co doping in MnCo2Si and MnFe2Si, respectively. The calculated magnetic moment of MnFe x Co2−x Si 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.
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Nourbakhsh, Z. The Electronic and Magnetic Properties of Half-metal Type MnFe x Co2−x Si (with x=0, 0.25, 0.5, 0.75 ,1, 1.25, 1.5, 1.75, and 2) Alloys. J Supercond Nov Magn 24, 887–893 (2011). https://doi.org/10.1007/s10948-010-1035-y
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DOI: https://doi.org/10.1007/s10948-010-1035-y