Spin-state transition in LaCoO3 by variational cluster approximation

R. Eder
Phys. Rev. B 81, 035101 – Published 4 January 2010

Abstract

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.

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  • Received 2 October 2009

DOI:https://doi.org/10.1103/PhysRevB.81.035101

©2010 American Physical Society

Authors & Affiliations

R. Eder

  • Karlsruher Institut für Technologie, Institut für Festkörperphysik, 76021 Karlsruhe, Germany

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Vol. 81, Iss. 3 — 15 January 2010

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