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Effect of Non-Muffin-Tin Potential on Electronic Structure of NiO |
| QIAN Mei-cun;HU Wen-ying;ZHENG Qing-qi |
| Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031,
and Hefei Institute for Advanced Study, University of Science and Technology of China, Hefei 230026
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| Cite this article: |
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QIAN Mei-cun, HU Wen-ying, ZHENG Qing-qi 1998 Chin. Phys. Lett. 15 828-830 |
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Abstract The electronic structure of NiO has been calculated within the self-consistent local spin density approximation(LSDA) as well as with on-site Coulomb interaction(LSDA+U) method. Considering NiO as a typical ionic crystal, the linear muffin-tin orbitals with the ionic sphere approximation method is used. The effect of non-spherical crystalline field is taken into account precisely. The obtained energy-dispersion bands are in agreement with the recent angle-resolved-photoemission spectra.
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| Keywords:
71.20.-b
71.27.+a
71.15.Mb
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Published: 01 November 1998
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| PACS: |
71.20.-b
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(Electron density of states and band structure of crystalline solids)
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71.27.+a
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(Strongly correlated electron systems; heavy fermions)
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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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