Electronic properties of Co_1-xCr_x

Abstract

The non-spin-polarized mixed-basis self-consistent pseudopotential method has been used to investigate the electronic properties of hexagonal close packed Co1-xCrx alloys. For x=0.0, 0.25, and 0.5, total charge densities, effective charges, and band structures are reported. The effects of in-plane (a-axis) and c-axis stresses on the electronic properties have been investigated. The charge transfer from Cr to Co, which is about 0.04 electrons per Co/Cr bond, does not show large changes with stress. For x<0.25, we can expect that the band structure of Co will not show significant changes with alloying.