Abstract： 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(EF) 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.
TAN Ming-qiu;TAO Xiang-ming;. Ab Initio Electronic Structure of CrO2[J]. 中国物理快报, 1999, 16(3): 199-201.
TAN Ming-qiu, TAO Xiang-ming,. Ab Initio Electronic Structure of CrO2. Chin. Phys. Lett., 1999, 16(3): 199-201.
1999, Vol. 16 
