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Ab initiostudy of the phase diagram of epitaxialBaTiO3
2004
Physical Review B
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
doi:10.1103/physrevb.69.212101
fatcat:ankedbgvbbeqpbsqwafq6wpmdq