The electronic structure of polymeric complex Co(thiazole)2Cl2 studied by first-principle calculation

被引：2
|
作者：
Zhang, Y. S. [1 ]
Yao, K. L.
Liu, Z. L.
Yu, L. H.
Wang, X. L.
Li, Z. B.
机构：
[1] Huazhong Univ Sci & Technol, Dept Phys, Wuhan 430074, Peoples R China
[2] Huazhong Univ Sci & Technol, State Ke Lab Laser Technol, Wuhan 430074, Peoples R China
[3] Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110015, Peoples R China
来源：
PHYSICS LETTERS A | 2006年 / 360卷 / 02期
基金：
中国国家自然科学基金;
关键词：
Co(thiazole)(2)Cl-2; FP_LAPW;
D O I：
10.1016/j.physleta.2006.08.042
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
One-dimensional dihalide-bridged polymer Co(thiazole)(2)Cl-2 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 electronic structure and magnetic coupling between tow cobalt (II) ions along chain are discussed. (c) 2006 Elsevier B.V. All rights reserved.
引用
收藏
页码：380 / 383
页数：4
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