The ferromagnetic copper (II)-azido compound [Cu(L)(2)(N-3)(2)](n) [L=4-(dimethylamino)pyridine] studied by first-principle calculation | |
Zhang, YS; Yao, KL; Liu, ZL | |
刊名 | PHYSICA B-CONDENSED MATTER
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2005-04-15 | |
卷号 | 358期号:1-4页码:216-223 |
关键词 | [Cu(L)(2)(N-3)(2)](n) azido group spin delocalization |
ISSN号 | 0921-4526 |
DOI | 10.1016/j.physb.2005.01.239 |
通讯作者 | Zhang, YS(zhangysthinker@hotmail.com) |
英文摘要 | Cu2+ ions are doubly bridged by asymmetrical end-to-end (EE) azido groups in copper (II)-azido compound [Cu(L)(2)(N-3)(2)](n) [L = 4-(dimethylamino)pyridine]. The electronic structure of its ferromagnetic ground state has been calculated using the self-consistent full-potential linearized augmented plane wave method (FP_LAPW) based on the density functional theory (DFT). The result shows that spin distribution and ferromagnetic coupling in the title compound are dominated by the spin delocalization effect from Cu2+ ions toward the azido groups, but weak spin polarization effects also contribute to the magnetic coupling through the asymmetrical EE azido groups. (c) 2005 Elsevier B.V. All rights reserved. |
WOS研究方向 | Physics |
语种 | 英语 |
出版者 | ELSEVIER SCIENCE BV |
WOS记录号 | WOS:000228603800029 |
内容类型 | 期刊论文 |
源URL | [http://ir.imr.ac.cn/handle/321006/82677] ![]() |
专题 | 金属研究所_中国科学院金属研究所 |
通讯作者 | Zhang, YS |
作者单位 | 1.Huazhong Univ Sci & Technol, State Key Lab Laser Technol, Wuhan 430074, Peoples R China 2.Huazhong Univ Sci & Technol, Dept Phys, Wuhan 430074, Peoples R China 3.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110015, Peoples R China |
推荐引用方式 GB/T 7714 | Zhang, YS,Yao, KL,Liu, ZL. The ferromagnetic copper (II)-azido compound [Cu(L)(2)(N-3)(2)](n) [L=4-(dimethylamino)pyridine] studied by first-principle calculation[J]. PHYSICA B-CONDENSED MATTER,2005,358(1-4):216-223. |
APA | Zhang, YS,Yao, KL,&Liu, ZL.(2005).The ferromagnetic copper (II)-azido compound [Cu(L)(2)(N-3)(2)](n) [L=4-(dimethylamino)pyridine] studied by first-principle calculation.PHYSICA B-CONDENSED MATTER,358(1-4),216-223. |
MLA | Zhang, YS,et al."The ferromagnetic copper (II)-azido compound [Cu(L)(2)(N-3)(2)](n) [L=4-(dimethylamino)pyridine] studied by first-principle calculation".PHYSICA B-CONDENSED MATTER 358.1-4(2005):216-223. |
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