First-principle calculation on the electronic structure of the molecule-based ferromagnet Co P(CN)(2) (2) and M N(CN)(2) (2) (M = Co, Ni)

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	First-principle calculation on the electronic structure of the molecule-based ferromagnet Co P(CN)(2) (2) and M N(CN)(2) (2) (M = Co, Ni)
	L. Zhu; K. L. Yao; Z. L. Liu
	2006
发表期刊	Chemical Physics Letters
ISSN	0009-2614
卷号	424 期号:1-3 页码:209-213
摘要	We have investigated the electronic and the magnetic properties of the molecule-based magnet M[P(CN)(2)](2) and M[N(CN)(2)](2) (M = Co, Ni) using the full potential linearized augmented plane wave (FP-LAPW) method. The relative stability of the ground state, the density of states and the electronic band structure were examined. The total energy calculations reveal that the ferromagnetic phase is a stable ground state for Co[P(CN)(2)](2) and M[N(CN)(2)](2) (M = Co, Ni). It is noteworthy that we predict the compounds Co[P(CN)(2)](2) and Co[N(CN)(2)](2) are ferromagnetic indirect semiconductor with a small band gap of 0.22 and 0.28 eV, respectively. (c) 2006 Elsevier B.V. All rights reserved.
部门归属	huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china. huazhong univ sci & technol, state key lab laser technol, wuhan 430074, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china. nanjing univ, state key lab coordinat chem, nanjing 210093, peoples r china.;zhu, l (reprint author), huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china;wl-zl41@163.com klyao@hust.edu.cn
关键词	Organic Ferromagnets Magnetic-materials Dicyanamide Anion
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/34775
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	L. Zhu,K. L. Yao,Z. L. Liu. First-principle calculation on the electronic structure of the molecule-based ferromagnet Co P(CN)(2) (2) and M N(CN)(2) (2) (M = Co, Ni)[J]. Chemical Physics Letters,2006,424(1-3):209-213.
APA	L. Zhu,K. L. Yao,&Z. L. Liu.(2006).First-principle calculation on the electronic structure of the molecule-based ferromagnet Co P(CN)(2) (2) and M N(CN)(2) (2) (M = Co, Ni).Chemical Physics Letters,424(1-3),209-213.
MLA	L. Zhu,et al."First-principle calculation on the electronic structure of the molecule-based ferromagnet Co P(CN)(2) (2) and M N(CN)(2) (2) (M = Co, Ni)".Chemical Physics Letters 424.1-3(2006):209-213.