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 (4)

• Variational cluster approach to correlated electron systems in low dimensions
• Variational cluster approach to spontaneous symmetry breaking: The itinerant antiferromagnet in two dimensions
• Self-energy-functional approach: Analytical results and the Mott-Hubbard transition
• NiO: Correlated Bandstructure of a Charge-Transfer Insulator

Cited by in corpus (2)

• 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