Empirical LSDA+U Study for Electronic Structure of Hexagonal NiS : Condensed Matter: Electronic Properties, etc.
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概要
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Electronic-structure calculations have been carried out for hexagonal NiS with the use of the full-potential linearized augmented plane-wave (FLAPW) method in the local-spin-density approximation +U (LSDA+U) approach. The U parameter is treated as an empirical parameter to improve the band structure near the Fermi energy. It is found that this approach succeeds in obtaining the antiferromagnetic state which is the ground state of NiS, and the insulating state with an energy gap of 〜0.1 eV. The photoemission spectra obtained from the density of states of the LSDA+U, however, fail to explain experiment. We conclude that further advanced treatment of electron-electron interaction is needed for describing the single-electron excited state of hexagonal NiS.
- 社団法人日本物理学会の論文
- 2000-03-15
著者
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Hamada Noriaki
Department Of Physics Faculty Of Science And Technology Science University Of Tokyo
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Hamada Noriaki
Department Of Condensed Matter Physics The Institute Of Scientific And Industrial Research Osaka Uni
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Usuda M
Univ. Tokyo Tokyo
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Usuda Manabu
Department Of Physics Faculty Of Science And Technology Science University Of Tokyo
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