科研之友
微信
新浪微博
Facebook
分享链接
摘要
In this letter we obtain the finite-temperature structure of 180 degrees domain walls in PbTiO3 using a quasi-harmonic-lattice dynamics approach. We obtain the temperature dependence of the atomic structure of domain walls from 0K up to room temperature. We also show that both Pb-centered and Ti-centered 180 degrees domain walls are thicker at room temperature; domain wall thickness at T = 300K is about three times larger than that of T = 0K. 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.
- 出版日期2010-4
