论文标题
BATIO3钙钛矿中的锶层固定域壁：一项原子尺度研究
Pinning of domain walls by strontium layer in BaTiO3 perovskite: an atomic-scale study
论文作者
论文摘要
我们使用原子模拟来研究原型铁电batio $ _3 $中二维结构域壁和SR夹杂物之间的相互作用。基于轻度的弹性带计算，我们预测域壁运动的能屏障在小平面SR包含物的附近增加，这可能充当固定中心。我们将这种观察结果与较大的氧气过度偏心的局部增长联系起来，并通过有限温度下的现场驱动结构域壁的分子动力学模拟来验证我们的预测。
We use atomistic simulations to study the interactions between two-dimensional domain walls and Sr inclusions in the prototypical ferroelectric BaTiO$_3$. Based on nudged elastic band calculations we predict that the energy barrier for domain wall movement increases in the vicinity of small planar Sr inclusions which may act as pinning centers. We link this observation to the local increase in polarization by larger oxygen off-centering and validate our predictions by molecular dynamics simulations of field-driven domain walls at finite temperatures.
