Phys. Rev. Lett. 73, 1861–1864 (1994)Phase Transitions in BaTiO3 from First PrinciplesReceived 13 June 1994; revised 4 August 1994; published in the issue dated 26 September 1994 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 ultrasoft pseudopotential calculations. This approach is applied to BaTiO3, 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 versus displacive character of the transitions and the roles played by different interactions are discussed. © 1994 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.73.1861
DOI:
10.1103/PhysRevLett.73.1861
PACS:
77.80.Bh, 61.50.Lt, 64.60.Cn, 64.70.-p
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