Switching of a substitutional-iron/oxygen-vacancy defect complex in ferroelectric PbTiO_3 from first principles

P. Marton; C. Elsaesser

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Switching of a substitutional-iron/oxygen-vacancy defect complex in ferroelectric PbTiO_3 from first principles

机译：铁电性PbTiO_3中铁-氧-空位缺陷配合物从第一原理的转换

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A combination of first-principles calculations and atomistic simulations was used to study the energy barriers for reorientation of the Fe'_Ti-V_o~‥ defect complex in tetragonal ferroelectric PbTiO_3 via migration of the oxygen vacancy next to the iron substitutional. It was found that the barrier for reorientation strongly depends on the position of the migrating oxygen vacancy with respect to the iron atom and the surrounding spontaneous ferroelectric polarization. The obtained results indicate that the defect complex can play a different role in the switching of the spontaneous ferroelectric polarization in PbTiO_3 by 90° or 180°.

机译：结合第一性原理计算和原子模拟，研究了通过氧空位迁移到邻近铁取代基而使四方铁电体PbTiO_3中的Fe'_Ti-V_o〜‥缺陷配合物重新取向的能垒。已经发现，重新取向的障碍很大程度上取决于迁移的氧空位相对于铁原子的位置和周围的自发铁电极化。所得结果表明，缺陷复合物在PbTiO_3的自发铁电极化转换90°或180°中可以发挥不同的作用。

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《Physical review》 |2011年第2期|p.020106.1-020106.4|共4页
作者
P. Marton; C. Elsaesser;
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作者单位

Fraunhofer-Institut fuer Werkstoffmechanik IWM, Woehlerstrasse 11, 79108 Freiburg, Germany;

Fraunhofer-Institut fuer Werkstoffmechanik IWM, Woehlerstrasse 11, 79108 Freiburg, Germany;

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正文语种 eng
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switching phenomena;

机译：切换现象;

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Switching of a substitutional-iron/oxygen-vacancy defect complex in ferroelectric PbTiO_3 from first principles

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