The magnetic behavior and electronic structure of manganese (II)-azido complex [Mn(L)2(N3)2]n studied by first-principle calculation

被引：2
|
作者：
Yao, K. L.
Zhang, Y. S. [1 ]
Liu, Z. L.
Yu, L. H.
Wang, X. L.
机构：
[1] Huazhong Univ Sci & Technol, Dept Phys, Wuhan 430074, Peoples R China
[2] Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110015, Peoples R China
来源：
PHYSICS LETTERS A | 2006年 / 359卷 / 03期
基金：
中国国家自然科学基金;
关键词：
Mn(L)(2)(N3)(n); azido group;
D O I：
10.1016/j.physleta.2006.06.033
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
Manganese (II)-azido complex [Mn(L)(2)(N3)(2)](n) (L=4-cyanopyridine) has been studied with the self-consistent full-potential linearized augmented plane wave method (FP-LAPW) based on the density functional theory (DFT). Spin distributions in ferromagnetic and antiferromagnetic states of it have been obtained by the calculation. The result shows that magnetic coupling through azido groups should be attributed to the spin delocalization effect. (c) 2006 Elsevier B.V. All rights reserved.
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页码：227 / 233
页数：7
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