Journal
PHYSICAL REVIEW LETTERS
Volume 89, Issue 11, Pages -Publisher
AMERICAN PHYSICAL SOC
DOI: 10.1103/PhysRevLett.89.115503
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We investigate the temperature-pressure phase diagram of BaTiO3 using a first-principles effective-Hamiltonian approach. We find that the zero-point motion of the ions affects the form of the phase diagram dramatically. Specifically, when the zero-point fluctuations are included in the calculations, all the polar (tetragonal, orthorhombic, and rhombohedral) phases of BaTiO3 survive down to 0 K, while only the rhombohedral phase does otherwise. This behavior results from a practical equivalence between thermal and quantum fluctuations. Our work confirms the essential correctness of the phase diagram proposed by Ishidate et al. [Phys. Rev. Lett. 78, 2397 (1997)].
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