Phase transitions in BaTiO$_3$ from first principles

Details Phase transitions in BaTiO$_3$ from first principles Phase transitions in BaTiO$_3$ from first principles

1994-06-10

arxiv.org/abs/cond-mat/9406049v1

Physics

Condensed Matter

13 pages

Scientific paper

10.1103/PhysRevLett.73.1861

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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