Ab Initio Electronic Structure of CrO₂

We report the spin-polarized as well as non-spin-polarized band structure calculations of CrO₂ based on the local spin-density approximation of the density functional theory. Our result shows that the Fermi level of magnetic CrO₂ is located in an insulating gap in the minority-spin bands between oxygen p and chromium d states with “half-metallic” behavoir. The spin moment is 2μB per Cr atom, in good agreement with experiment. The densities of states at Fermi level N(E_F) are 1.85 and 6.0 states/eV per CrO₂ formula unit for spin-polarized and non-spin-polarized cases, respectively. These calculated parameters have remarkable improvements Compared with previous calculations. We also conclude from our calculation that the specific-heat parameter γ is about 4.49mJ/(K².mole) for CrO₂, which is quite close to experimental data.