English
 
User Manual Privacy Policy Disclaimer Contact us
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT

Released

Journal Article

Electronic band structure of zirconia and hafnia polymorphs from the GW perspective

MPS-Authors
/persons/resource/persons21677

Jiang,  Hong
Theory, Fritz Haber Institute, Max Planck Society;

/persons/resource/persons21564

Gomez-Abal,  Ricardo I.
Theory, Fritz Haber Institute, Max Planck Society;

/persons/resource/persons22010

Rinke,  Patrick
Theory, Fritz Haber Institute, Max Planck Society;

/persons/resource/persons22064

Scheffler,  Matthias
Theory, Fritz Haber Institute, Max Planck Society;

External Ressource
No external resources are shared
Fulltext (public)

PRB-81-085119-2010.pdf
(Publisher version), 484KB

Supplementary Material (public)
There is no public supplementary material available
Citation

Jiang, H., Gomez-Abal, R. I., Rinke, P., & Scheffler, M. (2010). Electronic band structure of zirconia and hafnia polymorphs from the GW perspective. Physical Review B, 81(8), 085119-1-085119-9. Retrieved from http://dx.doi.org/10.1103/PhysRevB.81.085119.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0010-F639-7
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.