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First-principles investigation of the electronic structure and magnetism of eskolaite
Xue Hai-Yun; Xue Chun-Lai; Cheng Bu-Wen; Yu Yu-De; Wang Qi-Ming
2009
Source PublicationChinese Physics B
Volume18Issue:6Pages:2551-2556
AbstractThe electronic structure and magnetism of eskolaite are studied by using first-principles calculations where the on-site Coulomb interaction and the exchange interaction are taken into account and the LSDA+U method is used.The calculated energies of magnetic configurations are very well fitted by the Heisenberg Hamiltonian with interactions in five neighbour shells; interaction with two nearest neighbours is found to be dominant. The Neel temperature is calculated in the spin-3/2 pair-cluster approximation. It is found that the measurements are in good agreement with for the values of U and J that are close to those obtained within the constrained occupation method.The band gap is of the Mott-Hubbard type.
metadata_83institute of semiconductors,chinese academy of sciences
Subject Area光电子学
Funding Organizationthe Earmarked Grant for Research from the Research Grants Council of HKSAR, China
Indexed ByCSCD
Language英语
CSCD IDCSCD:3760201
Date Available2010-11-23
Citation statistics
Document Type期刊论文
Identifierhttp://ir.semi.ac.cn/handle/172111/15645
Collection中国科学院半导体研究所(2009年前)
Recommended Citation
GB/T 7714
Xue Hai-Yun,Xue Chun-Lai,Cheng Bu-Wen,et al. First-principles investigation of the electronic structure and magnetism of eskolaite[J]. Chinese Physics B,2009,18(6):2551-2556.
APA Xue Hai-Yun,Xue Chun-Lai,Cheng Bu-Wen,Yu Yu-De,&Wang Qi-Ming.(2009).First-principles investigation of the electronic structure and magnetism of eskolaite.Chinese Physics B,18(6),2551-2556.
MLA Xue Hai-Yun,et al."First-principles investigation of the electronic structure and magnetism of eskolaite".Chinese Physics B 18.6(2009):2551-2556.
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