Half-metallicity in the ferrimagnet [MnII(enH)(H2O)][CrIII(CN)6]·H2O: Ab initio study

	Half-metallicity in the ferrimagnet [MnII(enH)(H2O)][CrIII(CN)6]·H2O: Ab initio study
	N. Li; K.L.Yao; G.H.Zhong; W.Y.Ching
刊名	SOLID STATE COMMUNICATIONS
	2013
英文摘要	The density-functional theory (DFT) within the full potential linearized augmented plane wave (FPLAPW) method is applied to study the two-dimensional achiral soft ferrimagnet [MnII(enH)(H2O)][CrIII(CN)6]·H2O. The phase stability, electronic structure, magnetic and conducting properties are investigated. Our results reveal that the compound has a stable ferrimagnetic ground state in good agreement with the experiment. From the spin density distribution, the spin magnetic moment of the compound is mainly from Cr3+ and Mn2+ions with small contributions from the oxygen, nitrogen and carbon ions. The calculated electronic band structure predicts the compound to be a half-metal with the spin magnetic moment of 1.000 μB per molecule.
收录类别	SCI
原文出处	http://www.sciencedirect.com/science/article/pii/S0038109812006576
语种	英语
内容类型	期刊论文
源URL	[http://ir.siat.ac.cn:8080/handle/172644/4376]
专题	深圳先进技术研究院_集成所
作者单位	SOLID STATE COMMUNICATIONS
推荐引用方式 GB/T 7714	N. Li,K.L.Yao,G.H.Zhong,et al. Half-metallicity in the ferrimagnet [MnII(enH)(H2O)][CrIII(CN)6]·H2O: Ab initio study[J]. SOLID STATE COMMUNICATIONS,2013.
APA	N. Li,K.L.Yao,G.H.Zhong,&W.Y.Ching.(2013).Half-metallicity in the ferrimagnet [MnII(enH)(H2O)][CrIII(CN)6]·H2O: Ab initio study.SOLID STATE COMMUNICATIONS.
MLA	N. Li,et al."Half-metallicity in the ferrimagnet [MnII(enH)(H2O)][CrIII(CN)6]·H2O: Ab initio study".SOLID STATE COMMUNICATIONS (2013).