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

Xing-Qiu Chen; R. Podloucky; P. Rogl

doi:10.1063/1.2374672

paper

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

arXiv:cond-mat/0611466 · doi:10.1063/1.2374672

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

Ab initio prediction of half-metallic properties for the ferromagnetic Heusler alloys Co2​MSi (M=Ti, V, Cr)

Abstract

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