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{endash}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 (H{sub c}), magnetic moment ({mu}), 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 H{sub c} and {mu} are {minus}203 kG and {minus}0.86{mu}{sub B}, 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. {copyright} {ital 1998} {ital The American Physical Society}