Spin state transition in LaCoO3 by variational cluster approximation

R. Eder

doi:10.1103/PhysRevB.81.035101

Spin state transition in LaCoO3 by variational cluster approximation

Strongly Correlated Electrons 2015-05-14 v1

Authors: R. Eder

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Abstract

The variational cluster approximation 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 of 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.

Keywords

magnetic materials and spin systems spin chains

Cite

@article{arxiv.0911.4236,
  title  = {Spin state transition in LaCoO3 by variational cluster approximation},
  author = {R. Eder},
  journal= {arXiv preprint arXiv:0911.4236},
  year   = {2015}
}

Comments

Revtex file with 10 eps figures

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