Structural relaxation due to electronic correlations in the paramagnetic insulator KCuF3

被引：73

作者：

Leonov, I. ^{[1
]}

Binggeli, N. ^{[1
,2
]}

Korotin, Dm. ^{[3
]}

Anisimov, V. I. ^{[3
]}

Stojic, N. ^{[2
,4
]}

Vollhardt, D. ^{[5
]}

机构：

[1] Abdus Salam Int Ctr Theoret Phys, I-34014 Trieste, Italy

[2] INFM CNR Democritos, Theory Elettra Grp, I-34014 Trieste, Italy

[3] Russian Acad Sci, Inst Met Phys, Ekaterinburg 620219, Russia

[4] SISSA, Int Sch Adv Studies, I-34014 Trieste, Italy

[5] Univ Augsburg, Ctr Elect Correlat & Magnetism, Inst Phys, D-86135 Augsburg, Germany

来源：

PHYSICAL REVIEW LETTERS | 2008年 / 101卷 / 09期

基金：

俄罗斯基础研究基金会;

关键词：

D O I：

10.1103/PhysRevLett.101.096405

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

A computational scheme for the investigation of complex materials with strongly interacting electrons is formulated which is able to treat atomic displacements, and hence structural relaxation, caused by electronic correlations. It combines ab initio band structure and dynamical mean-field theory and is implemented in terms of plane-wave pseudopotentials. The equilibrium Jahn-Teller distortion and antiferro-orbital order found for paramagnetic KCuF3 agree well with experiment.

引用

页数：4

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