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

Roman Wahl, Doris Vogtenhuber, and Georg Kresse
Phys. Rev. B 78, 104116 – Published 24 September 2008

Abstract

The structural, electronic, and phonon properties of the cubic and tetragonal phase of SrTiO3 and BaTiO3 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 Γ15 (TO1) zone-center phonon mode (94i64cm1) special attention is accorded to this particular mode and its volume dependence.

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  • Received 30 April 2008

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

©2008 American Physical Society

Authors & Affiliations

Roman Wahl, Doris Vogtenhuber, and Georg Kresse

  • Faculty of Physics, Center for Computational Materials Science, Universität Wien, Sensengasse 8/12, A-1090 Wien, Austria

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Issue

Vol. 78, Iss. 10 — 1 September 2008

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