Calculation of Local Environment Effects in Ferromagnetic Transition-Metal Alloys with Atomic Short-Range Order: Method and Application to Fe-V

Abstract

An effective medium theory of local environment effects on the electronic structure of substitutional disordered alloys is developed and a useful practical procedure to be applied to real ferromagnetic alloys is given with a specific example of the bcc Fe-V system. Atomic short-range orders are explicitly taken into account. Two methods of self-consistent determination of the coherent potential are examined: The boundary site method gives satisfactory results over a wide range of parameters, whereas the central site method sometimes yields unphysical solutions as was pointed out earlier. Assuming equivalent five-fold atomic orbitals with a model density of states and with the Hartree-Fock approximation, we have shown many important features of the environment effects in Fe-V alloys in accordance with the experiments.