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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.
