Structural transitions and transport-half-metallic ferromagnetism in LaMnO3 at elevated pressure

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	Structural transitions and transport-half-metallic ferromagnetism in LaMnO3 at elevated pressure
	J. G. He; M. X. Chen; X. Q. Chen; C. Franchini
	2012
发表期刊	Physical Review B
ISSN	1098-0121
卷号	85 期号:19
摘要	By means of hybrid density functional theory we investigate the evolution of the structural, electronic, and magnetic properties of the colossal magnetoresistance (CMR) parent compound LaMnO3 under pressure. We predict a transition from a low-pressure antiferromagnetic (AFM) insulator to a high-pressure ferromagnetic (FM) transport half metal (tHM), characterized by a large spin polarization (approximate to 80-90%). The FM-tHM transition is associated with a progressive quenching of the cooperative Jahn-Teller (JT) distortions which transform the Pnma orthorhombic phase into a perfect cubic one (through a mixed phase in which JT-distorted and regular MnO6 octahedra coexist), and with a high-spin (S = 2, m(Mn) = 3.7 mu(B)) to low-spin (S = 1, m(Mn) = 1.7 mu(B)) magnetic moment collapse. These results interpret the progression of the experimentally observed non-Mott metalization process and open up the possibility of realizing CMR behaviors in a stoichiometric manganite.
部门归属	[he, jiangang; franchini, cesare] univ vienna, fac phys, a-1090 vienna, austria. [he, jiangang; chen, ming-xing; franchini, cesare] ctr computat mat sci, a-1090 vienna, austria. [chen, ming-xing] univ vienna, fac chem, a-1090 vienna, austria. [chen, xing-qiu; franchini, cesare] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china.;franchini, c (reprint author), univ vienna, fac phys, a-1090 vienna, austria.;cesare.franchini@univie.ac.at
关键词	Electronic-structure Magnetic-structures Band-structure Manganites Physics System
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/59996
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	J. G. He,M. X. Chen,X. Q. Chen,et al. Structural transitions and transport-half-metallic ferromagnetism in LaMnO3 at elevated pressure[J]. Physical Review B,2012,85(19).
APA	J. G. He,M. X. Chen,X. Q. Chen,&C. Franchini.(2012).Structural transitions and transport-half-metallic ferromagnetism in LaMnO3 at elevated pressure.Physical Review B,85(19).
MLA	J. G. He,et al."Structural transitions and transport-half-metallic ferromagnetism in LaMnO3 at elevated pressure".Physical Review B 85.19(2012).