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

Shaltaf, Riad;Rangel, Tonatiuh;Grüning, Myrta;Gonze, Xavier;Hamann, D.R.;et.al.
(2009) Physical Review B — Vol. 79, n° 19, p. 195101 (2009)

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Authors
  • Shaltaf, RiadUCLouvain
    Author
  • Rangel, TonatiuhUCLouvain
    Author
  • Grüning, MyrtaUCLouvain
    Author
  • Gonze, Xavierorcid-logoUCLouvain
    Author
  • Rignanese, Gian-Marcoorcid-logoUCLouvain
    Author
  • Hamann, D.R.
    Author
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Abstract
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.
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Shaltaf, R., Rangel, T., Grüning, M., Gonze, X., Rignanese, G.-M., & Hamann, D. R. (2009). Electronic properties of zircon and hafnon from many-body perturbation theory. Physical Review B, 79(19), 195101. https://doi.org/10.1103/PhysRevB.79.195101 (Original work published 2009)