Electronic structure of the half-metallic ferromagnet ${\mathrm{KCrSe}}_2$

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↓ band and the Se 4p↓ band, while for the majority-spin direction the Fermi level crosses the Cr 3d↑ bands. This means that ${\mathrm{KCrSe}}_2$ is a half-metallic ferromagnet.