Electronic structure of the half-metallic ferromagnet KCrSe2

Abstract

The electronic structure of the layered compound ${\mathrm{KCrSe}}_{2}$ in the ferromagnetic spin arrangement is calculated using the augmented-spherical-wave method. For the minority-spin direction the Fermi level lies in a 1.34-eV-wide gap between the bottom of the Cr 3d\ensuremath{\downarrow} band and the Se 4p\ensuremath{\downarrow} band, while for the majority-spin direction the Fermi level crosses the Cr 3d\ensuremath{\uparrow} bands. This means that ${\mathrm{KCrSe}}_{2}$ is a half-metallic ferromagnet.