Calculations of ZnO properties using the Heyd-Scuseria-Ernzerhof screened hybrid density functional
- Author(s)
- Jan Wrobel, Krzysztof J. Kurzydlowski, Kerstin Hummer, Georg Kresse, Jacek Piechota
- Abstract
The Heyd-Scuseria-Ernzerhof (HSE) screened hybrid density functional has been proven to yield lattice constants and energy gaps of semiconductors in better agreement with experiment than standard local and semilocal exchange correlation functionals. The latter underestimate the band gaps of many semiconductors severely, i.e., in the case of ZnO the underestimation amounts to 75% of the experimental value. In this work, we report on the structure optimization and the study of the electronic band gap of ZnO in the wurtzite phase performed within density-functional theory using the semilocal Perdew-Burke-Ernzerhof as well as the HSE functional. Furthermore, the phonon-dispersion relations of ZnO and the dielectric and piezoelectric properties are calculated with both functionals and are compared to experimental findings.
- Organisation(s)
- Computational Materials Physics
- External organisation(s)
- Warsaw University of Technology, University of Warsaw
- Journal
- Physical Review B
- Volume
- 80
- No. of pages
- 8
- ISSN
- 1098-0121
- DOI
- https://doi.org/10.1103/PhysRevB.80.155124
- Publication date
- 2009
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103009 Solid state physics, 103015 Condensed matter, 103025 Quantum mechanics, 103036 Theoretical physics
- Portal url
- https://ucrisportal.univie.ac.at/en/publications/fd33554a-4d9a-427f-a05e-17f42a3d3f85