First-principles study of the temperature-pressure phase diagram of BaTiO3

Details First-principles study of the temperature-pressure phase diagram of BaTiO3 First-principles study of the temperature-pressure phase diagram of BaTiO3

2002-04-23

arxiv.org/abs/cond-mat/0204497v1

Phys. Rev. Lett. 89, 115503 (2002)

Physics

Condensed Matter

Materials Science

4 pages with 4 postscript figures embedded. Uses REVTeX4. Also available at http://www.physics.rutgers.edu/~dhv/preprints/ji

Scientific paper

10.1103/PhysRevLett.89.115503

We investigate the temperature-pressure phase diagram of BaTiO_3 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 BaTiO_3 survive down to 0 K, while only the rhombohedral phase does otherwise. We provide a simple explanation for this behavior. Our results confirm the essential correctness of the phase diagram proposed by Ishidate et al. (Phys. Rev. Lett. 78, 2397 (1997)).

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