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

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

CORC > 兰州理工大学 > 兰州理工大学

	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
卷号	137
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.
会议录	2016 GLOBAL CONFERENCE ON POLYMER AND COMPOSITE MATERIALS (PCM 2016)
会议录出版者	IOP PUBLISHING LTD
会议录出版地	DIRAC HOUSE, TEMPLE BACK, BRISTOL BS1 6BE, ENGLAND
语种	英语
WOS研究方向	Materials Science ; Polymer Science
WOS记录号	WOS:000389950100021
内容类型	会议论文
源URL	[http://119.78.100.223/handle/2XXMBERH/36414]
专题	兰州理工大学
作者单位	1.State Key Lab Adv Proc & Recycling Nonferrous, Lanzhou 730050, Peoples R China 2.Lanzhou Univ Technol, Sch Sci, Lanzhou 730050, Peoples R 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:.