A New Half-Metallic Ferromagnet La2NiFeO6: Predicted from First-Principles Calculations

	A New Half-Metallic Ferromagnet La2NiFeO6: Predicted from First-Principles Calculations
	Lv SH ; Li HP ; Liu XJ ; Han DM ; Wu ZJ ; Meng JA
刊名	journal of physical chemistry c
	2010
卷号	114 期号:39 页码:16710-16715
关键词	ROOM-TEMPERATURE BAND-STRUCTURE MAGNETORESISTANCE SPINTRONICS LSDA+U OXIDE
ISSN号	1932-7447
通讯作者	liu xj
中文摘要	electronic structure calculations based on density functional theory in both optimized monoclinic (no. 14 p2(1)/n) and rhombohedral (no. 148 r (3) over bar) phases of la2nifeo6 have been performed using full-potential linearized augmented plane wave method. the result indicates that la2nifeo6 is a half-metallic ferromagnet within both crystal structures, and electronic correlation (u) plays a vital role in stabilizing the ferromagnetic ground state. substitution of mn4+ with fe3+ induces a hole on ni, making the transition of semiconducting la2ni2+mn4+o6 to half-metallic la2ni3+fe3+o6. moreover, the half-metallicity is found to be robust under the compressive and tensile strains for both phases. the magnetic interaction constant is calculated according to the heisenberg model, from which the curie temperature is estimated within the mean field approximation. the curie temperature is predicted to be as large as 495 and 474 k in p2(1)/n and r (3) over bar, respectively, making this system interesting candidates in spintronic devices.
收录类别	SCI收录期刊论文
语种	英语
WOS记录号	WOS:000282209800082
公开日期	2012-04-25
内容类型	期刊论文
源URL	[http://ir.ciac.jl.cn/handle/322003/43387]
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	Lv SH,Li HP,Liu XJ,et al. A New Half-Metallic Ferromagnet La2NiFeO6: Predicted from First-Principles Calculations[J]. journal of physical chemistry c,2010,114(39):16710-16715.
APA	Lv SH,Li HP,Liu XJ,Han DM,Wu ZJ,&Meng JA.(2010).A New Half-Metallic Ferromagnet La2NiFeO6: Predicted from First-Principles Calculations.journal of physical chemistry c,114(39),16710-16715.
MLA	Lv SH,et al."A New Half-Metallic Ferromagnet La2NiFeO6: Predicted from First-Principles Calculations".journal of physical chemistry c 114.39(2010):16710-16715.