Spin-state transition in LaCoO3 by variational cluster approximation

被引：42

作者：

Eder, R. ^{[1
]}

机构：

[1] Inst Festkorperphys, Karlsruher Inst Technol, D-76021 Karlsruhe, Germany

来源：

PHYSICAL REVIEW B | 2010年 / 81卷 / 03期

关键词：

SEMICONDUCTOR-METAL TRANSITION; ELECTRONIC-STRUCTURE; PHOTOEMISSION; ENERGY; SPECTROSCOPY; LA1-XSRXCOO3; EQUILIBRIA; ABSORPTION; OXIDES; SYSTEM;

D O I：

10.1103/PhysRevB.81.035101

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The variational cluster approximation (VCA) is applied to the calculation of thermodynamical quantities and single-particle spectra of LaCoO3. Trial self-energies and the numerical value of the Luttinger-Ward functional are obtained by exact diagonalization of a CoO6 cluster. The VCA correctly predicts LaCoO3 as a paramagnetic insulator, and a gradual and relatively smooth increase in the occupation of high-spin Co3+ ions causes the temperature dependence of entropy and magnetic susceptibility. The single-particle spectral function agrees well with experiment; the experimentally observed temperature dependence of photoelectron spectra is reproduced satisfactorily. Remaining discrepancies with experiment highlight the importance of spin-orbit coupling and local lattice relaxation.

引用

页数：10

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