Phys. Rev. B 69, 212101 (2004) [4 pages]Ab initio study of the phase diagram of epitaxial BaTiO3See Also: Publisher's Note Received 1 April 2004; published 8 June 2004; corrected 5 August 2004 Using a combination of first-principles and effective-Hamiltonian approaches, we map out the structure of BaTiO3 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 BaTiO3 at low temperatures and experimentally achievable strains. © 2004 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.69.212101
DOI:
10.1103/PhysRevB.69.212101
PACS:
77.55.+f, 77.80.Bh, 77.84.Dy, 81.05.Zx
See AlsoPublisher's Note: Oswald Diéguez, Silvia Tinte, A. Antons, Claudia Bungaro, J. B. Neaton, Karin M. Rabe, and David Vanderbilt, Publisher's Note: Ab initio study of the phase diagram of epitaxial BaTiO3 [Phys. Rev. B 69, 212101 (2004)], Phys. Rev. B 70, 069903 (2004). |
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