Structural stability and magnetic coupling in CaCu3Co4O12 from first principles

	Structural stability and magnetic coupling in CaCu3Co4O12 from first principles
	Xiang HP ; Liu XJ ; Meng J ; Wu ZJ
刊名	journal of physics-condensed matter
	2009
卷号	21 期号:4 页码:文献编号：045501
关键词	PEROVSKITE-LIKE COMPOUND HIGH-DIELECTRIC-CONSTANT ELECTRONIC-PROPERTIES VALENCE DEGENERACY CRYSTAL-STRUCTURE CACU3MN4O12 MAGNETORESISTANCE 1ST-PRINCIPLES CACU3CR4O12 CACU3V4O12
ISSN号	0953-8984
通讯作者	wu zj
中文摘要	the structural, electronic and magnetic properties of cacu3co4o12 were studied by use of the full-potential linearized augmented plane wave method. the calculated results indicate that cacu3co4o12 is stable both thermodynamically and mechanically. both gga (generalized gradient approximation) and gga + u methods predict that cacu3co4o12 is metallic. the ferromagnetic configuration is only slightly more stable in energy compared with the non-magnetic configuration (3.7 mev), suggesting that they are competitive for being the ground state. co is in the low spin state (s = 1/2).
收录类别	SCI
语种	英语
WOS记录号	WOS:000262354700014
公开日期	2010-05-04
内容类型	期刊论文
源URL	[http://202.98.16.49/handle/322003/11753]
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	Xiang HP,Liu XJ,Meng J,et al. Structural stability and magnetic coupling in CaCu3Co4O12 from first principles[J]. journal of physics-condensed matter,2009,21(4):文献编号：045501.
APA	Xiang HP,Liu XJ,Meng J,&Wu ZJ.(2009).Structural stability and magnetic coupling in CaCu3Co4O12 from first principles.journal of physics-condensed matter,21(4),文献编号：045501.
MLA	Xiang HP,et al."Structural stability and magnetic coupling in CaCu3Co4O12 from first principles".journal of physics-condensed matter 21.4(2009):文献编号：045501.