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Abstract

The electronic structure of crystalline ZrO₂ and HfO₂ in the cubic, tetragonal, and monoclinic phase has been investigated using many-body perturbation theory in the GW approach based on density-functional theory calculations in the local-density approximation (LDA). ZrO₂ and HfO₂ are found to have very similar quasiparticle band structures. Small differences between them are already well described at the LDA level indicating that the filled f shell in HfO₂ has no significant effect on the GW corrections. A comparison with direct and inverse photoemission data shows that the GW density of states agrees very well with experiment. A systematic investigation into the structural and morphological dependence of the electronic structure reveals that the internal displacement of the oxygen atoms in the tetragonal phase has a significant effect on the band gap.