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Lattice dynamics ofBaTiO3,PbTiO3, andPbZrO3: A comparative first-principles study
Open accessAbstract
The full phonon dispersion relations of lead titanate and lead zirconate in the cubic perovskite structure are computed using first-principles variational density-functional perturbation theory, with ab initio pseudopotentials and a plane-wave basis set. Comparison with the results previously obtained for barium titanate shows that the change of a single constituent (Ba to Pb, Ti to Zr) has profound effects on the character and dispersion of unstable modes, with significant implications for the nature of the phase transitions and the dielectric and piezoelectric responses of the compounds. Examination of the interatomic force constants in real space, obtained by a transformation which correctly treats the long-range dipolar contribution, shows that most are strikingly similar, while it is the differences in a few key interactions which produce the observed changes in the phonon dispersions. These trends suggest the possibility of the transferability of force constants to predict the lattice dynamics of perovskite solid solutions.
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Cites
Special points for Brillouin-zone integrations
Monkhorst, H. J., & Pack, J. D. (1976) · Physical Review B · doi:10.1103/physrevb.13.5188 · Cited by 71,721
Self-Consistent Equations Including Exchange and Correlation Effects
Kohn, W., & Sham, L. J. (1965) · Physical Review · doi:10.1103/physrev.140.a1133 · Cited by 64,135
Self-interaction correction to density-functional approximations for many-electron systems
Perdew, J. P., & Zunger, A. (1981) · Physical Review B · doi:10.1103/physrevb.23.5048 · Cited by 20,887
Cited by
Resonant bonding leads to low lattice thermal conductivity
Lee, S., Esfarjani, K., Luo, T., Zhou, J., Tian, Z., & Chen, G. (2014) · Nature Communications · doi:10.1038/ncomms4525 · Cited by 679
The origin of antiferroelectricity in PbZrO3
Tagantsev, A. K., Vaideeswaran, K., Vakhrushev, S. B., Filimonov, A. V., Burkovsky, R. G., Shaganov, A., Andronikova, D., Rudskoy, A. I., Baron, A. Q. R., Uchiyama, H., et al. (2013) · Nature Communications · doi:10.1038/ncomms3229 · Cited by 353
Metadata
- Authors
- Ghosez, P., Cockayne, E., Waghmare, U. V., & Rabe, K. M.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 1999-07-01
- Volume
- 60
- Issue
- 2
- Pages
- 836-843
- ISSN
- 0163-1829 (ISSN-L)
- 1095-3795
- OpenAlex
- W1894783025
- Cited by
- 465
- References
- 3
- FWCI
- 10.86
- Type
- journal article
- Language
- en
- Open access
- green
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- Ghosez, P., Cockayne, E., Waghmare, U. V., & Rabe, K. M. (1999). Lattice dynamics ofBaTiO3,PbTiO3, andPbZrO3: A comparative first-principles study. Physical Review B. https://doi.org/10.1103/physrevb.60.836
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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