SrTiO3 and BaTiO3 revisited using the projector augmented wave method: Performance of hybrid and semilocal functionals

Autor(en)

Roman Wahl, Doris Vogtenhuber, Georg Kresse

Abstrakt

The structural, electronic, and phonon properties of the cubic and tetragonal phase of SrTiO(3) and BaTiO(3) are studied from ab initio. The calculations are performed in the projector augmented wave density-functional theory framework using the local density approximation, gradient corrected functionals, and hybrid functional as implemented in the Vienna ab initio simulation package. Due to the large variation of theoretical predictions for the frequency of the Gamma(15) (TO1) zone-center phonon mode (94i-64 cm(-1)) special attention is accorded to this particular mode and its volume dependence.

Organisation(en)

Computergestützte Materialphysik

Journal

Physical Review B

Band

78

Anzahl der Seiten

11

ISSN

1098-0121

DOI

https://doi.org/10.1103/PhysRevB.78.104116

Publikationsdatum

2008

Peer-reviewed

Ja

ÖFOS 2012

103009 Festkörperphysik

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/381f0d35-72c2-44d0-b209-7f034fe17355