From cluster to solid - the variational cluster approximation applied to NiO

Abstract

The variational cluster approximation is applied to the calculation of the single particle spectral function of NiO. Trial self energies and the numerical value of the Luttinger-Ward functional are obtained by exact diagonalization of NiO6-clusters and the single particle parameters of the clusters serve as variational parameters to obtain a stationary point of the grand potential of the lattice system. Good agreement with experiment is obtained.

Revtex, 4 pages, 2 eps-figures

References in corpus (11)

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Cited by in corpus (5)

• LDA+DMFT approach to core-level spectroscopy: application to 3d transition metal compounds
• Dynamical mean-field approach to materials with strong electronic correlations
• Spin state transition in LaCoO3 by variational cluster approximation
• Correlated band structure of NiO, CoO and MnO by variational cluster approximation
• Momentum-resolved single-particle spectral function for TiOCl from a combination of density functional and variational cluster calculations