Ab initio prediction of half-metallic properties for the ferromagnetic Heusler alloys Co${}_2$MSi (M=Ti, V, Cr)

Abstract

By means of density functional calculations the magnetic and electronic properties and phase stabilities of the Heusler compounds Co${}_2$MSi (with M=Ti, V, Cr, Mn, Fe, Co, Ni) were investigated. Based on the calculated results we predict the ferromagnetic phases of the compounds Co${}_2$TiSi, Co${}_2$VSi and Co${}_2$CrSi to be half-metals. Of particular interest is Co${}_2$CrSi 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 Co${}_2$TiSi and Co${}_2$VSi are thermodynamically stable, whereas Co${}_2$CrSi is a metastable phase which might be stabilized by suitable experimental techniques.

J. Appl. Phys. (in press), 2006

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