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

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

1995-09-21

arxiv.org/abs/mtrl-th/9509006v1

Physics

Condensed Matter

Materials Science

Revtex (preprint style, 13 pages) + 3 postscript figures. A version in two-column article style with embedded figures is avail

Scientific paper

10.1103/PhysRevB.53.R5969

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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