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• W1991888029 abstract "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." @default.
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• W1991888029 date "2004-06-08" @default.
• W1991888029 modified "2023-10-16" @default.
• W1991888029 title "<i>Ab initio</i>study of the phase diagram of epitaxial<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow><mml:mtext>BaTiO</mml:mtext></mml:mrow><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math>" @default.
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• W1991888029 doi "https://doi.org/10.1103/physrevb.69.212101" @default.
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