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Phase transitions in BaTiO$_3$ from first principles

W. Zhong·David Vanderbilt·K. M. Rabe
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Abstract

We develop a first-principles scheme to study ferroelectric phase transitions for perovskite compounds. We obtain an effective Hamiltonian which is fully specified by first-principles ultra-soft pseudopotential calculations. This approach is applied to BaTiO$_3$, and the resulting Hamiltonian is studied using Monte Carlo simulations. The calculated phase sequence, transition temperatures, latent heats, and spontaneous polarizations are all in good agreement with experiment. The order-disorder vs.\ displacive character of the transitions and the roles played by different interactions are discussed.

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W. Zhong, David Vanderbilt, K. M. Rabe. 1994-06-10. Phase transitions in BaTiO$_3$ from first principles. https://doi.org/10.1103/physrevlett.73.1861

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