Physics – Condensed Matter – Materials Science
Scientific paper
1995-09-21
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.
Padilla J.
Vanderbilt David
Zhong Wang
No associations
LandOfFree
First-principles investigation of 180-degree domain walls in BaTiO_3 does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with First-principles investigation of 180-degree domain walls in BaTiO_3, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and First-principles investigation of 180-degree domain walls in BaTiO_3 will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-704165