ELECTRONIC-STRUCTURE OF VCO3 AND VFE3

Self-consistent band structure calculations have been performed for th e long-range ordered intermetallic compounds VCo3 and VFe3. For both c ompounds the electronic properties of the hexagonal VCo3-type structur e as well as of the cubic L1(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 p hase stability changes of pseudobinary compounds V(Co1-xFex)(3). The d ecreased stability of the L1(2) structure for these compounds with inc reasing Co/Fe ratio can be attributed to the occupation of electronic e(g) states that reduce the covalent interaction between Co(Fe) atoms.