Phys. Rev. B 79, 195101 (2009) [6 pages]Electronic properties of zircon and hafnon from many-body perturbation theoryReceived 22 December 2008; revised 2 April 2009; published 1 May 2009 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. © 2009 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.79.195101
DOI:
10.1103/PhysRevB.79.195101
PACS:
71.15.Ap, 71.20.−b
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