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The variational cluster approximation proposed by Potthoff is applied to thecalculation of the single-particle spectral function of the transition metaloxides MnO, CoO and NiO. Trial self-energies and the numerical value of theLuttinger-Ward functional are obtained by exact diagonalization of aTMO6-cluster. The single-particle parameters of this cluster serve asvariational parameters to construct a stationary point of the grand potentialof the lattice system. The stationary point is found by a crossover procedurewhich allows to go continuously from an array of disconnected clusters to thelattice system. The self-energy is found to contain irrelevant degrees offreedom which have marginal impact on the grand potential and which need to beexcluded to obtain meaningful results. The obtained spectral functions are ingood agreement with experimental data.

Correlated band structure of NiO, CoO and MnO by variational cluster approximation