Structural, vibrational, and quasiparticle properties of the Peierls semiconductor BaBiO3: A hybrid functional and self-consistent GW + vertex-corrections study
- Author(s)
- Cesare Franchini, Antonio Sanna, Martijn Marsman, Georg Kresse
- Abstract
BaBiO3 is characterized by a charge disproportionation with half of the Bi atoms possessing a valence 3+ and half a valence 5+. Because of self-interaction errors, local- and semilocal-density functionals fail to describe the charge disproportionation quantitatively, yielding a too small structural distortion and no band gap. Using hybrid functionals, we obtain a satisfactory description of the structural, electronic, optical, and vibrational properties of BaBiO3. The results obtained using GW (Green's function G and screened Coulomb potential W) based schemes on top of hybrid functionals, including fully self-consistent GW calculations with vertex corrections in the dielectric screening, qualitatively confirm the Heyd-Scuseria-Ernzerhof picture but a systematic overestimation of the band gap by about 0.4 eV is observed.
- Organisation(s)
- Computational Materials Physics
- External organisation(s)
- Università degli Studi di Cagliari
- Journal
- Physical Review B
- Volume
- 81
- No. of pages
- 7
- ISSN
- 1098-0121
- DOI
- https://doi.org/10.1103/PhysRevB.81.085213
- Publication date
- 2010
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103018 Materials physics
- Portal url
- https://ucris.univie.ac.at/portal/en/publications/structural-vibrational-and-quasiparticle-properties-of-the-peierls-semiconductor-babio3-a-hybrid-functional-and-selfconsistent-gw--vertexcorrections-study(3011a064-cdc8-414b-9b19-d517c24a6819).html