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First-principles studies on the conductive and ferromagnetic properties of [Mn(ins)([mu(1,1)-N-3(CH3OH)](2)
Yao, K. L.; Liu, N.; Liu, Z. L.; Li, Y. L.; Gao, G. Y.
Corresponding AuthorYao, K. L.(klyao@hust.edu.cn)
2007-04-15
Source PublicationPHYSICA B-CONDENSED MATTER
ISSN0921-4526
Volume392Issue:1-2Pages:318-322
AbstractFirst-principles calculations have been performed to study the electronic band structure and ferromagnetic properties of [Mn(ins) (mu(1), (1)-N3)(CH3OH)](2). The calculations were based on the density functional theory (DFT) and the full potential linearized augmented plane wave (FPLAPW) method. The total and partial density of states (DOS), the spin magnetic moments and the electronic band structure were calculated. The results reveal that the compound shows semiconductive properties. The spin magnetic moment per molecule is about 8.08 mu(B), which mainly comes from Mn3+, and is in good agreement with the experimental results. (c) 2006 Elsevier B.V. All rights reserved.
Keywordfirst principles azido group ferromagnetic electronic structure
DOI10.1016/j.physb.2006.11.037
Indexed BySCI
Language英语
WOS Research AreaPhysics
WOS SubjectPhysics, Condensed Matter
WOS IDWOS:000245484200051
PublisherELSEVIER SCIENCE BV
Citation statistics
Cited Times:3[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/91982
Collection中国科学院金属研究所
Corresponding AuthorYao, K. L.
Affiliation1.Huazhong Univ Sci & Technol, Dept Phys, Wuhan 430074, Peoples R China
2.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110015, Peoples R China
Recommended Citation
GB/T 7714
Yao, K. L.,Liu, N.,Liu, Z. L.,et al. First-principles studies on the conductive and ferromagnetic properties of [Mn(ins)([mu(1,1)-N-3(CH3OH)](2)[J]. PHYSICA B-CONDENSED MATTER,2007,392(1-2):318-322.
APA Yao, K. L.,Liu, N.,Liu, Z. L.,Li, Y. L.,&Gao, G. Y..(2007).First-principles studies on the conductive and ferromagnetic properties of [Mn(ins)([mu(1,1)-N-3(CH3OH)](2).PHYSICA B-CONDENSED MATTER,392(1-2),318-322.
MLA Yao, K. L.,et al."First-principles studies on the conductive and ferromagnetic properties of [Mn(ins)([mu(1,1)-N-3(CH3OH)](2)".PHYSICA B-CONDENSED MATTER 392.1-2(2007):318-322.
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