Orbital-occupancy versus charge ordering and the strength of electron correlations in electron-doped CaMnO3

被引：71

作者：

Luo, Weidong ^{[1
]}

Franceschetti, Alberto

Varela, Maria

Tao, Jing

Pennycook, Stephen J.

Pantelides, Sokrates T.

机构：

[1] Vanderbilt Univ, Dept Phys & Astron, Nashville, TN 37235 USA

[2] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA

来源：

PHYSICAL REVIEW LETTERS | 2007年 / 99卷 / 03期

关键词：

D O I：

10.1103/PhysRevLett.99.036402

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The structural, electronic, and magnetic properties of mixed-valence compounds are believed to be governed by strong electron correlations. Here we report benchmark density-functional calculations in the spin-polarized generalized-gradient approximation (GGA) for the ground-state properties of doped CaMnO3. We find excellent agreement with all available data, while inclusion of strong correlations in the GGA+U scheme impairs this agreement. We demonstrate that formal oxidation states reflect only orbital occupancies, not charge transfer, and resolve outstanding controversies about charge ordering.

引用

页数：4

共 35 条

[1] Charge-ordered state in single-crystalline CaFeO3 thin film studied by x-ray anomalous diffraction -: art. no. 156405 [J].

Akao, T ;

Azuma, Y ;

Usuda, M ;

Nishihata, Y ;

Mizuki, J ;

Hamada, N ;

Hayashi, N ;

Terashima, T ;

Takano, M .

PHYSICAL REVIEW LETTERS, 2003, 91 (15)

[2] BAND THEORY AND MOTT INSULATORS - HUBBARD-U INSTEAD OF STONER-I [J].

ANISIMOV, VI ;

ZAANEN, J ;

ANDERSEN, OK .

PHYSICAL REVIEW B, 1991, 44 (03) :943-954

[3] Orbital and charge ordering in Pr1-xCaxMnO3 (x=0 and 0.5) from the ab initio calculations [J].

Anisimov, VI ;

Elfimov, IS ;

Korotin, MA ;

Terakura, K .

PHYSICAL REVIEW B, 1997, 55 (23) :15494-15499

[4]

Bader R. F. W., 1994, Atoms in Molecules: A Quantum Theory

[5] PROJECTOR AUGMENTED-WAVE METHOD [J].

BLOCHL, PE .

PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979

[6] Strain selection of charge and orbital ordering patterns in half-doped manganites -: art. no. 100401 [J].

Calderón, MJ ;

Millis, AJ ;

Ahn, KH .

PHYSICAL REVIEW B, 2003, 68 (10)

[7] Condensed-matter physics - Charge-ordering in oxides [J].

Coey, M .

NATURE, 2004, 430 (6996) :155-157

[8] Colossal magnetoresistant materials: The key role of phase separation [J].

Dagotto, E ;

Hotta, T ;

Moreo, A .

PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS, 2001, 344 (1-3) :1-153

[9] Orbital ordering, Jahn-Teller distortion, and anomalous x-ray scattering in manganates [J].

Elfimov, IS ;

Anisimov, VI ;

Sawatzky, GA .

PHYSICAL REVIEW LETTERS, 1999, 82 (21) :4264-4267

[10] Has charge ordering actually been observed in manganites by resonant X-ray scattering? [J].

García, J ;

Sánchez, MC ;

Blasco, J ;

Subías, G ;

Proietti, MG .

JOURNAL OF SYNCHROTRON RADIATION, 2001, 8 (02) :895-897

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