The origin of half-metallicity in conjugated electron systems-a study on transition-metal-doped graphyne

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	The origin of half-metallicity in conjugated electron systems-a study on transition-metal-doped graphyne
	Pan, LD ; Song, BQ ; Sun, JT ; Zhang, LZ ; Hofer, W ; Du, SX ; Gao, HJ
刊名	JOURNAL OF PHYSICS-CONDENSED MATTER
	2013
卷号	25 期号:50
ISSN号	0953-8984
通讯作者	Pan, LD (reprint author), Chinese Acad Sci, Inst Phys, Beijing 100190, Peoples R China.
中文摘要	We studied the mechanism of half-metallicity (HM) formation in transition-metal-doped conjugated carbon based structures by first-principles electronic structure simulations. It is found that the HM is a rather complex phenomenon, determined by the ligand field splitting of d-orbitals of the transition metal atoms, the exchange splitting and the number of valence electrons. Since most of the conjugated carbon based structures possess ligands with intermediate strength, the ordering of the d-orbital splitting is similar in all structures, and the HM properties evolve according to the number of valence electrons. Based on this insight we predict that Cr-, Fe- and Co-doped graphyne will show HM, while Mn- and Ni-doped graphyne will not. By tuning the number of valence electrons, we are thus able to control the emergence of HM and control the energy gaps evolving in the majority or minority spin channels.
资助信息	MOST [2011CB921702, 2011CB808401]; NSFC [51210003, EP/F037783/1]; SSC of China
语种	英语
公开日期	2014-01-17
内容类型	期刊论文
源URL	[http://ir.iphy.ac.cn/handle/311004/57580]
专题	物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文
推荐引用方式 GB/T 7714	Pan, LD,Song, BQ,Sun, JT,et al. The origin of half-metallicity in conjugated electron systems-a study on transition-metal-doped graphyne[J]. JOURNAL OF PHYSICS-CONDENSED MATTER,2013,25(50).
APA	Pan, LD.,Song, BQ.,Sun, JT.,Zhang, LZ.,Hofer, W.,...&Gao, HJ.(2013).The origin of half-metallicity in conjugated electron systems-a study on transition-metal-doped graphyne.JOURNAL OF PHYSICS-CONDENSED MATTER,25(50).
MLA	Pan, LD,et al."The origin of half-metallicity in conjugated electron systems-a study on transition-metal-doped graphyne".JOURNAL OF PHYSICS-CONDENSED MATTER 25.50(2013).