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Ab Initio Electronic Structure of CrO2 |
| TAN Ming-qiu;TAO Xiang-ming, |
| Department of Physics, Zhejiang University, Hangzhou 310027 |
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| Cite this article: |
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TAN Ming-qiu, TAO Xiang-ming 1999 Chin. Phys. Lett. 16 199-201 |
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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.
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| Keywords:
71.15.La
71.15.Mb
71.20.Be
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Published: 01 March 1999
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| PACS: |
71.15.La
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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71.20.Be
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(Transition metals and alloys)
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