Journal
PHYSICAL REVIEW B
Volume 79, Issue 19, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.79.195101
Keywords
density functional theory; dielectric materials; energy gap; hafnium compounds; perturbation theory; valence bands; Wannier functions; zirconium compounds
Funding
- Belgian State-Belgian Science Policy [P6/42]
- Walloon Region
- Communaute Francaise de Belgique [07/12-003]
- European Union [NMP4-CT-2004-500198]
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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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