Ab initio prediction of half-metallic properties for the ferromagnetic Heusler alloys Co2MSi (M=Ti, V, Cr)
Abstract
By means of density functional calculations the magnetic and electronic properties and phase stabilities of the Heusler compounds Co2MSi (with M=Ti, V, Cr, Mn, Fe, Co, Ni) were investigated. Based on the calculated results we predict the ferromagnetic phases of the compounds Co2TiSi, Co2VSi and Co2CrSi to be half-metals. Of particular interest is Co2CrSi because of its high density of majority spin states at Fermi energy in combination with a reasonably high estimated Curie temperature of 747K. The compounds Co2TiSi and Co2VSi are thermodynamically stable, whereas Co2CrSi is a metastable phase which might be stabilized by suitable experimental techniques.
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