Ab initio study of the phase diagram of epitaxial BaTiO3

Details Ab initio study of the phase diagram of epitaxial BaTiO3 Ab initio study of the phase diagram of epitaxial BaTiO3

2004-02-04

arxiv.org/abs/cond-mat/0402101v1

Phys. Rev. B 69, 212101 (2004)

Physics

Condensed Matter

Materials Science

4 pages, with 4 postscript figures embedded. Uses REVTEX and epsf macros. Also available at http://www.physics.rutgers.edu/~

Scientific paper

10.1103/PhysRevB.69.212101

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 et al. [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.

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