First-principles study of ferromagnetism in Pd-doped and Pd- Cu-codoped BN

doi:10.1088/1757-899X/137/1/012021

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	First-principles study of ferromagnetism in Pd-doped and Pd- Cu-codoped BN
	Wang, Q.1,2; Wang, S.2; Dai, J.F.2; Li, W.X.2
	2016-07-27
会议日期	May 20, 2016 - May 23, 2016
会议地点	Hangzhou, China
关键词	Band structure Binary alloys Calculations Diluted magnetic semiconductors Ferromagnetic materials Ferromagnetism Frequency modulation Glass ceramics Ground state Lattice constants Semiconductor doping Dilute magnetic semiconductors Energy differences First principles method First-principles study Formation energies Half-metallic Room temperature ferromagnetism Spin densities
卷号	137
期号	1
DOI	10.1088/1757-899X/137/1/012021
英文摘要	In this paper, we aimed at probing the ferromagnetism properties of Pd and Pd-Cu- codoped supercell BN based on the first-principles methods. The formation energy, lattice constants, energy band structures, spin density of state, energy difference between ferromagnetism (FM) and autiferromagnetism (AFM) orderings were calculated. Formation energy calculations showed that Pd atom tended to replace B atom in the supercell. Pd-doped BN exhibited a half-metallic ferromagnetic. And the ferromagnetism arised form the strong hybridization between the Pd4d and N2p state. Pd-Cu-codoped BN also displayed a half-metallic ferromagnetic. The incorporation of Pd and Pd-Cu induced some impurity energy differences between FM and AFM orderings. It also showed that FM state was the ground state, and room temperature ferromagnetism may be expected. These results pointed out the possibility of fabricating BN based on dilute magnetic semiconductors (DMS) by doping with Pd and Pd-Cu. © Published under licence by IOP Publishing Ltd.
会议录	IOP Conference Series: Materials Science and Engineering
会议录出版者	Institute of Physics Publishing
语种	英语
ISSN号	17578981
内容类型	会议论文
源URL	[http://ir.lut.edu.cn/handle/2XXMBERH/117450]
专题	理学院
作者单位	1.State Key Laboratory of Advanced Processing and Recycling of Non-ferrous, Lanzhou; 730050, China 2.School of Science, Lanzhou University of Technology, Lanzhou; 730050, China;
推荐引用方式 GB/T 7714	Wang, Q.,Wang, S.,Dai, J.F.,et al. First-principles study of ferromagnetism in Pd-doped and Pd- Cu-codoped BN[C]. 见:. Hangzhou, China. May 20, 2016 - May 23, 2016.