Ab initio studies on the stability, magnetic property and electronic structure of the molecule-based magnet: [Mn-2(dpp)(2)(H2O)(2)Cl-4]center dot 2H(2)O, dpp=2,3-bis(2-paridyl) pyrazine

doi:10.1016/j.ssc.2007.11.029

IMR OpenIR

	Ab initio studies on the stability, magnetic property and electronic structure of the molecule-based magnet: [Mn-2(dpp)(2)(H2O)(2)Cl-4]center dot 2H(2)O, dpp=2,3-bis(2-paridyl) pyrazine
	Fan, S. W.1; Yao, K. L.1,2; Liu, Z. L.1; Wang, Z. W.1
通讯作者	Fan, S. W.(fansw1129@126.com)
	2008-02-01
发表期刊	SOLID STATE COMMUNICATIONS
ISSN	0038-1098
卷号	145 期号:7-8 页码:364-367
摘要	In order to study the stability and the magnetic properties of the molecule-based magnetic compound [Mn-2(dpp)(2)(H2O)(2)Cl-4]center dot 2H(2)O, dpp = 2, 3-bis(2-pyridyl) pyrazine, we employ the full potential linearized augmented plane-wave method within the generalized gradient approximation (GGA) to calculate the total energy, the magnetic moments and the electronic structure for the title compound. The calculations reveal that the compound [Mn-2(dpp)(2)(H2O)(2)Cl-4]center dot 2H(2)O, dpp = 2,3-bis(2-pyridyl) pyrazine has stable ferromagnetic ground state, and the spin magnetic moment per molecule is about 9.8 mu B, which mainly comes from the Mn. There exists a dominant intra-molecule ferromagnetic interaction through the double chloro-bridge between Mn2+ ions. The total density of states show this compound is a semiconductor. The computation is in agreement with the experiment. (C) 2007 Elsevier Ltd. All rights reserved.
关键词	organic magnetic semiconductors ab initio method electronic structure ferromagnetic properties
DOI	10.1016/j.ssc.2007.11.029
收录类别	SCI
语种	英语
WOS研究方向	Physics
WOS类目	Physics, Condensed Matter
WOS记录号	WOS:000253434100009
出版者	PERGAMON-ELSEVIER SCIENCE LTD
引用统计	被引频次：1[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/321006/95364
专题	中国科学院金属研究所
通讯作者	Fan, S. W.
作者单位	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
推荐引用方式 GB/T 7714	Fan, S. W.,Yao, K. L.,Liu, Z. L.,et al. Ab initio studies on the stability, magnetic property and electronic structure of the molecule-based magnet: [Mn-2(dpp)(2)(H2O)(2)Cl-4]center dot 2H(2)O, dpp=2,3-bis(2-paridyl) pyrazine[J]. SOLID STATE COMMUNICATIONS,2008,145(7-8):364-367.
APA	Fan, S. W.,Yao, K. L.,Liu, Z. L.,&Wang, Z. W..(2008).Ab initio studies on the stability, magnetic property and electronic structure of the molecule-based magnet: [Mn-2(dpp)(2)(H2O)(2)Cl-4]center dot 2H(2)O, dpp=2,3-bis(2-paridyl) pyrazine.SOLID STATE COMMUNICATIONS,145(7-8),364-367.
MLA	Fan, S. W.,et al."Ab initio studies on the stability, magnetic property and electronic structure of the molecule-based magnet: [Mn-2(dpp)(2)(H2O)(2)Cl-4]center dot 2H(2)O, dpp=2,3-bis(2-paridyl) pyrazine".SOLID STATE COMMUNICATIONS 145.7-8(2008):364-367.