Ab Initio Electronic Structure of CrO_(2)

We report the spin-polarized as well as non-spin-polarized band structure calculations of CrO_(2) based on the local spin-density approximation of the density functional theory.Our result shows that the Fermi level of magnetic CrO_(2) 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 CrO_(2) 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 CrO_(2),which is quite close to experimental data.