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

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.

Ab initio prediction of half-metallic properties for the ferromagnetic Heusler alloys Co $_{2}$ MSi (M=Ti, V, Cr)

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Ab initio prediction of half-metallic properties for the ferromagnetic Heusler alloys Co $_{2}$ MSi (M=Ti, V, Cr)

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Ab initio prediction of half-metallic properties for the ferromagnetic Heusler alloys Co22​MSi (M=Ti, V, Cr)

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Ab initio prediction of half-metallic properties for the ferromagnetic Heusler alloys Co22​MSi (M=Ti, V, Cr)

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Ab initio prediction of half-metallic properties for the ferromagnetic Heusler alloys Co $_{2}$ MSi (M=Ti, V, Cr)

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Ab initio prediction of half-metallic properties for the ferromagnetic Heusler alloys Co $_{2}$ MSi (M=Ti, V, Cr)

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