Ab initio study of the phase diagram of epitaxial BaTiO 3

By O. Diéguez, S. Tinte, A. Antons, C. Bungaro, Jeffrey B. Neaton, K. Rabe, D. V. D. O. Physics, Astronomy, Rutgers University, L. B. N. Laboratory and 2 more. 2004

177 citations recorded by the source corpus.

Using a combination of first-principles and effective-Hamiltonian approaches, we map out the structure of ${\text{BaTiO}}_{3}$ under epitaxial constraints applicable to growth on perovskite substrates. We obtain a phase diagram in temperature and misfit strain that is qualitatively different from that reported by Pertsev, Zembilgotov, and Tagantsev [Phys. Rev. Lett. 80, 1988 (1998)], who based their results on an empirical thermodynamic potential with parameters fitted at temperatures in the vicinity of the bulk phase transitions. In particular, we find a region of ``$r$ phase'' at low temperature where Pertsev et al. have reported an ``$ac$ phase.'' We expect our results to be relevant to thin epitaxial films of ${\text{BaTiO}}_{3}$ at low temperatures and experimentally achievable strains.

Subfields: Electronic, Optical and Magnetic Materials, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/01b77f6253d453cf39e12f627b8370de2071cf1e

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In Electronic, Optical and Magnetic Materials

1. K. Rabe
2. J. Scott
3. M. Dawber
4. Ramamoorthy Ramesh

In Materials Chemistry

1. K. Rabe
2. J. Scott
3. M. Dawber
4. J. Triscone
5. Ramamoorthy Ramesh

Citations in the corpus

• Physics of thin-film ferroelectric oxides (2005, methodology): “In the case of BaTiO3, the ambiguity in the lowtemperature phase diagram (Pertsev et al., 1998, 1999) has been resolved in this way (Dieguez et al., 2004), in the case of PbTiO3, the phenomenological result is confirmed (Bungaro and Rabe, 2004).”