Insulator-half metal transition driven by hole doping: a density functional study of Sr-doped La2VMnO6

	Insulator-half metal transition driven by hole doping: a density functional study of Sr-doped La2VMnO6
	Zu, Ningning ; Wang, Jing ; Wang, Ying ; Wu, Zhijian
刊名	dalton transactions
	2014
卷号	43 期号:23 页码:8698-8702
关键词	INITIO MOLECULAR-DYNAMICS TOTAL-ENERGY CALCULATIONS AUGMENTED-WAVE METHOD DOUBLE PEROVSKITES BASIS-SET MAGNETORESISTANCE SEARCH
通讯作者	wang,y
英文摘要	la2vmno6 is an insulating ferrimagnet experimentally. by substituting la with sr, la2-xsrxvmno6 (x = 0.5, 1.0, 1.5, 2.0) was investigated using the density functional theory. our results indicated that half metallic properties are obtained for x = 0.5, 1.5, 2.0. for x = 1.0, it is insulating. with the increase of hole doping, the holes initially go to v 3d orbitals for x = 0.5, 1.0, and after that, the holes go to the mn 3d orbitals for x = 1.5, 2.0. ferrimagnetic coupling between v and mn is found to be the ground state for x = 0.5, 1.5, while for x = 1.0 and 2.0, ferromagnetic and antiferromagnetic couplings between mn and mn are competitive for the ground state.
收录类别	SCI
语种	英语
WOS记录号	WOS:000336800700015
内容类型	期刊论文
源URL	[http://ir.ciac.jl.cn/handle/322003/57192]
专题	长春应用化学研究所_长春应用化学研究所知识产出_期刊论文
推荐引用方式 GB/T 7714	Zu, Ningning,Wang, Jing,Wang, Ying,et al. Insulator-half metal transition driven by hole doping: a density functional study of Sr-doped La2VMnO6[J]. dalton transactions,2014,43(23):8698-8702.
APA	Zu, Ningning,Wang, Jing,Wang, Ying,&Wu, Zhijian.(2014).Insulator-half metal transition driven by hole doping: a density functional study of Sr-doped La2VMnO6.dalton transactions,43(23),8698-8702.
MLA	Zu, Ningning,et al."Insulator-half metal transition driven by hole doping: a density functional study of Sr-doped La2VMnO6".dalton transactions 43.23(2014):8698-8702.