Delocalization and charge disproportionation in La(1-x)SrxMnO3 -: art. no. 054427

被引：69

作者：

Banach, G ^{[1
]}

Temmerman, WM ^{[1
]}

机构：

[1] SERC, Daresbury Lab, Warrington WA4 4AD, Cheshire, England

来源：

PHYSICAL REVIEW B | 2004年 / 69卷 / 05期

关键词：

D O I：

10.1103/PhysRevB.69.054427

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Self-interaction corrected local spin-density approximation calculations were performed for La(1-x)SrxMnO3 (LSMO) (0.0<x<0.5). The influence and inter-relationship of Sr doping, magnetic structure, O displacements, and phase segregation on the Mn charge state were studied. A half-metallic state was obtained for LSMO with manganese configuration Mn3+, whilst Mn4+ gave rise to a metallic state with a negligible spin polarization at the Fermi level. Elongating the MnO6 octahedron led to a Mn3+/Mn4+ disproportionation. In the charge disproportionated state the total energy was minimized by an ordered array of Mn4+ and Mn3+ MnO2 planes which showed charge ordered stripes.

引用

页数：8

共 32 条

[1] LINEAR METHODS IN BAND THEORY [J].

ANDERSEN, OK .

PHYSICAL REVIEW B, 1975, 12 (08) :3060-3083

[2] EXPLICIT, 1ST-PRINCIPLES TIGHT-BINDING THEORY [J].

ANDERSEN, OK ;

JEPSEN, O .

PHYSICAL REVIEW LETTERS, 1984, 53 (27) :2571-2574

[3]

BAATTLE PD, 1988, J SOLID STATE CHEM, V74, P60

[4] Nanoscale multiphase separation at La2/3Ca1/3MnO3/SrTiO3 interfaces -: art. no. 067210 [J].

Bibes, M ;

Balcells, L ;

Valencia, S ;

Fontcuberta, J ;

Wojcik, M ;

Jedryka, E ;

Nadolski, S .

PHYSICAL REVIEW LETTERS, 2001, 87 (06) :67210-1

[5] Nearly total spin polarization in La2/3Sr1/3MnO3 from tunneling experiments [J].

Bowen, M ;

Bibes, M ;

Barthélémy, A ;

Contour, JP ;

Anane, A ;

Lemaitre, Y ;

Fert, A .

APPLIED PHYSICS LETTERS, 2003, 82 (02) :233-235

[6] Mixed-valence manganites [J].

Coey, JMD ;

Viret, M ;

von Molnár, S .

ADVANCES IN PHYSICS, 1999, 48 (02) :167-293

[7] Local lattice distortions and thermal transport in perovskite manganites [J].

Cohn, JL ;

Neumeier, JJ ;

Popoviciu, CP ;

McClellan, KJ ;

Leventouri, T .

PHYSICAL REVIEW B, 1997, 56 (14) :R8495-R8498

[8]

DZERO M, 2003, J MOL STRUCT, V17, P2095

[9] Effect of nonstoichiometry on properties of La1-tMnO3+delta .3. Magnetic order studied by powder neutron diffraction [J].

Hauback, BC ;

Fjellvag, H ;

Sakai, N .

JOURNAL OF SOLID STATE CHEMISTRY, 1996, 124 (01) :43-51

[10]

Hemberger J, 2002, PHYS REV B, V66, DOI 10.1103/PhysRevB.66.094410

← 1 2 3 4 →