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First-principles investigation of 180° domain walls in BaTiO3

J. Padilla, W. Zhong, and David Vanderbilt
Phys. Rev. B 53, R5969(R) – Published 1 March 1996
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Abstract

We present a first-principles study of 180° ferroelectric domain walls in tetragonal barium titanate. The theory is based on an effective Hamiltonian that has previously been determined from first-principles ultrasoft-pseudopotential calculations. Statistical properties are investigated using Monte Carlo simulations. We compute the domain-wall energy, free energy, and thickness, analyze the behavior of the ferroelectric order parameter in the interior of the domain wall, and study its spatial fluctuations. An abrupt reversal of the polarization is found, unlike the gradual rotation typical of the ferromagnetic case.

  • Received 22 September 1995

DOI:https://doi.org/10.1103/PhysRevB.53.R5969

©1996 American Physical Society

Authors & Affiliations

J. Padilla, W. Zhong, and David Vanderbilt

  • Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08855-0849

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Issue

Vol. 53, Iss. 10 — 1 March 1996

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