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

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

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11 Citations (Scopus)

Abstract

The electronic properties of zircon and hafnon, two wide-gap high- κ 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 Γ 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
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume79
Issue number19
DOIs
Publication statusPublished - 1 May 2009
Externally publishedYes

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