Materials Theory, abstract
mtrl-th/9509006

From: David Vanderbilt <dhv@physics.rutgers.edu>
Date: Thu, 21 Sep 1995 16:01:35 -0400

First-principles investigation of 180-degree domain walls in BaTiO_3


Authors: J. Padilla , W. Zhong , David Vanderbilt (Department of Physics and Astronomy, Rutgers University)
Comments: Revtex (preprint style, 13 pages) + 3 postscript figures. A version in two-column article style with embedded figures is available at this http URL


We present a first-principles study of 180-degree 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.

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