Calculations of ZnO properties using the Heyd-Scuseria-Ernzerhof screened hybrid density functional

Autor(en)

Jan Wrobel, Krzysztof J. Kurzydlowski, Kerstin Hummer, Georg Kresse, Jacek Piechota

Abstrakt

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(en)

Computergestützte Materialphysik

Externe Organisation(en)

Warsaw University of Technology, University of Warsaw

Journal

Physical Review B

Band

80

Anzahl der Seiten

8

ISSN

1098-0121

DOI

https://doi.org/10.1103/PhysRevB.80.155124

Publikationsdatum

2009

Peer-reviewed

Ja

ÖFOS 2012

103009 Festkörperphysik, 103015 Kondensierte Materie, 103025 Quantenmechanik, 103036 Theoretische Physik

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/fd33554a-4d9a-427f-a05e-17f42a3d3f85