First-Principles Study of the Temperature-Pressure Phase Diagram of BaTiO3

Jorge Íñiguez and David Vanderbilt
Phys. Rev. Lett. 89, 115503 – Published 23 August 2002

Abstract

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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  • Received 23 April 2002

DOI:https://doi.org/10.1103/PhysRevLett.89.115503

©2002 American Physical Society

Authors & Affiliations

Jorge Íñiguez and David Vanderbilt

  • Department of Physics and Astronomy, Rutgers University, Piscataway , New Jersey 08854-8019

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Issue

Vol. 89, Iss. 11 — 9 September 2002

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