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The electronic structure and the ferromagnetic properties of the organic radical 4-methacryloyloxy-2,2,6,6-tetramethyl-1-piperidinyloxyl (MOTMP)
Yao, KL; Zhu, L; Liu, ZL
Corresponding AuthorYao, KL(klyao@hust.edu.cn)
2004-12-01
Source PublicationSOLID STATE COMMUNICATIONS
ISSN0038-1098
Volume132Issue:10Pages:657-660
AbstractThe ab initio method of the full potential linearized augmented-plane-wave has been used to study the electronic band structure and the ferromagnetic (FM) properties of the organic radical MOTMP. The total and the partial density of states and the atomic spin magnetic moments are calculated. The calculation revealed that MOTMP has a stable ferromagnetic ground state and the spin magnetic moment is 1.0 mu(B) per molecule, which is in good agreement with the experimental value. 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 radical. It is also found that there exists ferromagnetic intermolecular interaction in the compound. (C) 2004 Elsevier Ltd. All rights reserved.
Keywordthe organic magnet ab initio method electronic structure ferromagnetic properties
DOI10.1016/j.ssc.2004.09.029
Indexed BySCI
Language英语
WOS Research AreaPhysics
WOS SubjectPhysics, Condensed Matter
WOS IDWOS:000225166600002
PublisherPERGAMON-ELSEVIER SCIENCE LTD
Citation statistics
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/81405
Corresponding AuthorYao, KL
Affiliation1.Huazhong Univ Sci & Technol, Dept Phys, Wuhan 430074, Peoples R China
2.Huazhong Univ Sci & Technol, State Key Lab Laser Technol, Wuhan 430074, Peoples R China
3.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110015, Peoples R China
Recommended Citation
GB/T 7714
Yao, KL,Zhu, L,Liu, ZL. The electronic structure and the ferromagnetic properties of the organic radical 4-methacryloyloxy-2,2,6,6-tetramethyl-1-piperidinyloxyl (MOTMP)[J]. SOLID STATE COMMUNICATIONS,2004,132(10):657-660.
APA Yao, KL,Zhu, L,&Liu, ZL.(2004).The electronic structure and the ferromagnetic properties of the organic radical 4-methacryloyloxy-2,2,6,6-tetramethyl-1-piperidinyloxyl (MOTMP).SOLID STATE COMMUNICATIONS,132(10),657-660.
MLA Yao, KL,et al."The electronic structure and the ferromagnetic properties of the organic radical 4-methacryloyloxy-2,2,6,6-tetramethyl-1-piperidinyloxyl (MOTMP)".SOLID STATE COMMUNICATIONS 132.10(2004):657-660.
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