Single particle spectra of charge transfer insulators by cluster perturbation theory - the correlated band structure of NiO

Abstract

We propose a many-body method for band-structure calculations in strongly correlated electron systems and apply it to NiO. The method may be viewed as a translationally invariant version of the cluster method of Fujimori and Minami. Thereby the Coulomb interaction within the d-shells is treated by exact diagonalization and the d-shells then are coupled to a solid by an extension of the cluster perturbation theory due to Senechal et al. The method is computationally no more demanding than a conventional band structure calculation and for NiO we find good agreement between the calculated single particle spectral function and the experimentally measured band structure.

arXiv commentRevtex-file, 15 pages with 12 eps figures

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Cited by in corpus (6)

• LDA+DMFT computation of the electronic spectrum of NiO
• Interplay of charge-transfer and Mott-Hubbard physics approached by an efficient combination of self-interaction correction and dynamical mean-field theory
• Correlated band structure of NiO, CoO and MnO by variational cluster approximation
• Numerical Investigation of Spin Excitations in a Doped Spin Chain
• From cluster to solid - the variational cluster approximation applied to NiO
• Matrix-product-state-based band-Lanczos solver for quantum cluster approaches