Finite-Temperature Atomic Structure of 180^o Ferroelectric Domain Walls in PbTiO_3
Submitted by Arash_Yavari on Wed, 2010-04-14 21:21.
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.
| Attachment | Size |
|---|---|
| PbTiO3_AngYa09.pdf | 273.07 KB |
»
- Arash_Yavari's blog
- Login or register to post comments
- 1367 reads


Recent comments
2 hours 34 min ago
3 hours 14 min ago
4 hours 43 min ago
6 hours 17 min ago
6 hours 30 min ago
6 hours 47 min ago
9 hours 28 min ago
11 hours 56 min ago
15 hours 32 min ago
19 hours 41 min ago