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First-principles study on ferromagnetic intermolecular interactions of pure organic solid: 2-(5-pyrimidinyl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-3-oxoimidazol-1-oxyl
Zou, WD; Liu, ZL; Yao, KL
Corresponding AuthorZou, WD()
2003-07-01
Source PublicationJOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
ISSN0304-8853
Volume263Issue:3Pages:360-365
AbstractWith the help of ab initio method of the full potential linearized augmented-plan-wave, electronic band structure and its ferromagnetic intermolecular interactions for 2-(5-pyrimidinyl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-3-oxoimidazol-1-oxyl are studied, where the exchange-correlation effects of electrons are accounted for. The total and partial density of states and atomic spin magnetic moments are calculated and discussed. It is found that the unpaired electrons in this compound are localized in a molecular orbital constituted primarily of pi*(NO) orbital, and the main contribution of the spin magnetic moment comes from the NO free radicals. It is also found that there exists ferromagnetic intermolecular interaction in the compound. (C) 2003 Elsevier Science B.V. All rights reserved.
Keywordab initio method the organic magnet electronic structure ferromagnetic properties
DOI10.1016/S0304-8853(03)00114-8
Indexed BySCI
Language英语
WOS Research AreaMaterials Science ; Physics
WOS SubjectMaterials Science, Multidisciplinary ; Physics, Condensed Matter
WOS IDWOS:000184038400017
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/321006/117521
Collection中国科学院金属研究所
Corresponding AuthorZou, WD
Affiliation1.Huazhong Univ Sci & Technol, Dept Phys, State Key Lab Laser Technol, Wuhan 430074, Peoples R China
2.Xianning Teachers Coll, Dept Phys, Xianning 437005, Peoples R China
3.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110015, Peoples R China
Recommended Citation
GB/T 7714
Zou, WD,Liu, ZL,Yao, KL. First-principles study on ferromagnetic intermolecular interactions of pure organic solid: 2-(5-pyrimidinyl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-3-oxoimidazol-1-oxyl[J]. JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS,2003,263(3):360-365.
APA Zou, WD,Liu, ZL,&Yao, KL.(2003).First-principles study on ferromagnetic intermolecular interactions of pure organic solid: 2-(5-pyrimidinyl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-3-oxoimidazol-1-oxyl.JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS,263(3),360-365.
MLA Zou, WD,et al."First-principles study on ferromagnetic intermolecular interactions of pure organic solid: 2-(5-pyrimidinyl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-3-oxoimidazol-1-oxyl".JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS 263.3(2003):360-365.
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