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)

doi:10.1016/j.cplett.2006.04.040

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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)
	Zhu, L ; Yao, KL ; Liu, ZL
通讯作者	Zhu, L(wl-zl41@163.com)
	2006-06-12
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.
DOI	10.1016/j.cplett.2006.04.040
收录类别	SCI
语种	英语
WOS研究方向	Chemistry ; Physics
WOS类目	Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS记录号	WOS:000238301300041
出版者	ELSEVIER SCIENCE BV
引用统计	被引频次：4[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/86564
专题	中国科学院金属研究所
通讯作者	Zhu, L
作者单位	1.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 4.Nanjing Univ, State Key Lab Coordinat Chem, Nanjing 210093, Peoples R China
推荐引用方式 GB/T 7714	Zhu, L,Yao, KL,Liu, ZL. 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	Zhu, L,Yao, KL,&Liu, ZL.(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	Zhu, L,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.