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SrTiO3andBaTiO3revisited using the projector augmented wave method: Performance of hybrid and semilocal functionals
Abstract
The structural, electronic, and phonon properties of the cubic and tetragonal phase of ${\text{SrTiO}}_{3}$ and ${\text{BaTiO}}_{3}$ 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 ${\ensuremath{\Gamma}}_{15}$ (TO1) zone-center phonon mode $(94i\ensuremath{-}64\text{ }{\text{cm}}^{\ensuremath{-}1})$ special attention is accorded to this particular mode and its volume dependence.
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Cites
Structures of the ferroelectric phases of barium titanate
Kwei, G. H., Lawson, A. C., Billinge, S. J. L., & Cheong, S. W. (1993) · The Journal of Physical Chemistry · doi:10.1021/j100112a043 · Cited by 777
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Koller, D., Tran, F., & Blaha, P. (2011) · Physical Review B · doi:10.1103/physrevb.83.195134 · Cited by 1,079
Tadano, T., & Tsuneyuki, S. (2015) · Physical Review B · doi:10.1103/physrevb.92.054301 · Cited by 640
CRYSTAL23: A Program for Computational Solid State Physics and Chemistry
Erba, A., Desmarais, J. K., Casassa, S., Civalleri, B., Donà, L., Bush, I. J., Searle, B., Maschio, L., Edith-Daga, L., Cossard, A., et al. (2023) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.2c00958 · Cited by 367
Zhang, Y., Sun, J., Perdew, J. P., & Wu, X. (2017) · Physical Review B · doi:10.1103/physrevb.96.035143 · Cited by 258
Metadata
- Authors
- Wahl, R., Vogtenhuber, D., & Kresse, G.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 2008-09-24
- Volume
- 78
- Issue
- 10
- ISSN
- 1098-0121 (ISSN-L)
- 1550-235X
- OpenAlex
- W2040591460
- Cited by
- 248
- References
- 1
- FWCI
- 5.22
- Type
- journal article
- Language
- en
- Open access
- closed
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- Wahl, R., Vogtenhuber, D., & Kresse, G. (2008). SrTiO3andBaTiO3revisited using the projector augmented wave method: Performance of hybrid and semilocal functionals. Physical Review B. https://doi.org/10.1103/physrevb.78.104116
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