Electronic structure of VCo3 and VFe3

Abstract Self-consistent band structure calculations have been performed for the long-range ordered intermetallic compounds VCo 3 and VFe 3 . For both compounds the electronic properties of the hexagonal VCo 3 -type structure as well as of the cubic L 1 2 structure have been calculated by the linearized augmented plane-wave (LAPW) method. The characteristics of electronic states near the Fermi level are discussed with respect to phase stability changes of pseudobinary compounds V(Co 1− x Fe x ) 3 . The decreased stability of the L 1 2 structure for these compounds with increasing Co/Fe ratio can be attributed to the occupation of electronic e g states that reduce the covalent interaction between Co(Fe) atoms.