Electronic properties of zircon and hafnon from many-body perturbation theory

R. Shaltaf, T. Rangel, M. Gruning, X. Gonze, G. -M. Rignanese, D. R. Hamann

Research output: Contribution to journalArticlepeer-review

11 Citations (Scopus)


The electronic properties of zircon and hafnon, two wide-gap high-kappa materials, are investigated using many-body perturbation theory (MBPT) combined with the Wannier interpolation technique. For both materials, the calculated band structures differ from those obtained within density-functional theory and MBPT by (i) a slight displacement of the highest valence-band maximum from the Gamma point and (ii) an opening of the indirect band gap to 7.6 and 8.0 eV for zircon and hafnon, respectively. The introduction of vertex corrections in the many-body self-energy does not modify the results except for a global rigid shift of the many-body corrections.

Original languageEnglish
Article number195101
Pages (from-to)-
Number of pages6
JournalPhysical Review B (Condensed Matter)
Issue number19
Publication statusPublished - May 2009


Dive into the research topics of 'Electronic properties of zircon and hafnon from many-body perturbation theory'. Together they form a unique fingerprint.

Cite this