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
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
关键词 ：
71.20.-b ,
71.27.+a ,
71.15.Mb
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.
Key words ：
71.20.-b
71.27.+a
71.15.Mb
出版日期: 1998-11-01
:
71.20.-b
(Electron density of states and band structure of crystalline solids)
71.27.+a
(Strongly correlated electron systems; heavy fermions)
71.15.Mb
(Density functional theory, local density approximation, gradient and other corrections)
引用本文:
QIAN Mei-cun;HU Wen-ying;ZHENG Qing-qi. Effect of Non-Muffin-Tin Potential on Electronic Structure of NiO[J]. 中国物理快报, 1998, 15(11): 828-830.
链接本文:
https://cpl.iphy.ac.cn/CN/
或
https://cpl.iphy.ac.cn/CN/Y1998/V15/I11/828
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