Insulator-Metal Transition Driven by Pressure and B-Site Disorder in Double Perovskite La2CoMnO6

	Insulator-Metal Transition Driven by Pressure and B-Site Disorder in Double Perovskite La2CoMnO6
	Lv SH ; Liu XJ ; Li HP ; Han L ; Wang ZC ; Meng J
刊名	journal of computational chemistry
	2012
卷号	33 期号:16 页码:1433-1439
关键词	SPIN-STATE TRANSITION MAGNETIC-PROPERTIES PHASE-TRANSITIONS OXIDE
ISSN号	0192-8651
通讯作者	lv sh
中文摘要	the ground state of double perovskite oxide la2comno6 (lcmo) and how it is influenced by external pressure and antisite disorder are investigated systematically by first-principles calculations. we find, on the consideration of both the electron correlation and spin-orbital coupling effect, that the lcmo takes on insulating nature, yet is transformed to half metallicity once the external pressure is introduced. such tuning is accompanied by a spin-state transition of co2+ from the high-spin state (t(2g)(5)e(g)(2)) to low-spin state (t(2g)(6)e(g)(1)) because of the enhancement of crystal-field splitting under pressure. using mean-field approximation theory, curie temperature of lcmo with co2+ being in low-spin state is predicted to be higher than that in high-spin state, which is attributed to the enhanced ferromagnetic double exchange interaction arising from the shrinkage of co-o and mn-o bonds as well as to the increase in bond angle of co-o-mn under pressure. we also find that antisite disorder in lcmo enables such transition from insulating to half-metallic state as well, which is associated with the spin-state transition of antisite co from high to low state. it is proposed that the substitution of la3+ for the rare-earth (re) ions with smaller ionic radii could open up an avenue to induce a spin-state transition of co, rendering thereby the re2comno6 a promising half-metallic material. (c) 2012 wiley periodicals, inc.
收录类别	SCI收录期刊论文
语种	英语
WOS记录号	WOS:000303914700004
公开日期	2013-05-20
内容类型	期刊论文
源URL	[http://ir.ciac.jl.cn/handle/322003/48097]
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,Liu XJ,Li HP,et al. Insulator-Metal Transition Driven by Pressure and B-Site Disorder in Double Perovskite La2CoMnO6[J]. journal of computational chemistry,2012,33(16):1433-1439.
APA	Lv SH,Liu XJ,Li HP,Han L,Wang ZC,&Meng J.(2012).Insulator-Metal Transition Driven by Pressure and B-Site Disorder in Double Perovskite La2CoMnO6.journal of computational chemistry,33(16),1433-1439.
MLA	Lv SH,et al."Insulator-Metal Transition Driven by Pressure and B-Site Disorder in Double Perovskite La2CoMnO6".journal of computational chemistry 33.16(2012):1433-1439.