Finite-Temperature Atomic Structure of 180^o Ferroelectric Domain Walls in PbTiO_3

In this letter we obtain the finite-temperature structure
of 180^o domain walls in PbTiO_3 using a quasi-harmonic
lattice dynamics approach. We obtain the temperature dependence of
the atomic structure of domain walls from 0 K up to room
temperature. We also show that both Pb-centered and Ti-centered
180^o domain walls are thicker at room temperature; domain
wall thickness at T=300 K is about three times larger than that of
T=0 K. Our calculations show that Ti-centered domain walls have a
lower free energy than Pb-centered domain walls and hence are more
likely to be seen at finite temperatures.