Electronic structure of disordered Fe-V alloys

Abstract

The first-principles discrete variational method is employed to investigate the electronic structure and local magnetic properties of disordered Fe-V alloys. The spin-polarized case is considered in the formalism of the local-spin-density approximation, with the exchange-correlation term of von Barth–Hedin. The effect on the local magnetic properties of adding V atoms in the immediate neighborhood of iron atoms is investigated. The partial density of states, hyperfine field (Hc), magnetic moment (u), and isomer shift are obtained for the central atom of the cluster. For the impurity V atom in the bcc iron host the calculated values for Hc and u are - 203 kG and - 0.86 uB , respectively. The isolated Fe atom in a bcc vanadium host exhibits a collapsed moment and acts as a receptor for electrons. In ordered alloys the calculations indicate also a vanishing moment at iron sites.