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首页> 外文期刊>Physical review >Structure and energetics of ferroelectric domain walls in LiNbO_3 from atomic-level simulations
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Structure and energetics of ferroelectric domain walls in LiNbO_3 from atomic-level simulations

机译：LiNbO_3中铁电畴壁的结构和能级的原子级模拟

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摘要

Atomistic simulations with empirical potentials and density-functional theory calculations are used to characterize the structure, energetics, and ferroelectric properties of domain walls in LiNbO_3. The two methods yield similar polarization patterns and atomic structures at the domain walls. The structure of the domain wall on the mixed anion-cation planes is very different from that of the domain wall on planes of alternating cations and anions. The breaking of the uniaxial symmetry of the ferroelectric phase by the domain walls leads to nonuniaxial contributions to the polarization in the domain-wall region. In particular, a polarization component parallel to the domain walls leads to a Bloch-type rotation while a polarization component normal to the domain walls leads to Neel-type rotation. The polarization profiles at the domain walls are fitted to Ginzburg-Landau-Devonshire theory. The comparison of energetics at equilibrium and at transition states yields estimates of the energy barrier heights for domain-wall motion.
机译：利用经验势能的原子模拟和密度泛函理论计算来表征LiNbO_3中畴壁的结构，能量和铁电特性。两种方法在畴壁处产生相似的极化图和原子结构。在混合的阴离子-阳离子平面上的畴壁的结构与在交替的阳离子和阴离子的平面上的畴壁的结构非常不同。畴壁破坏铁电相的单轴对称性导致在畴壁区域中对极化的非单轴贡献。特别地，平行于畴壁的偏振分量导致Bloch型旋转，而垂直于畴壁的偏振分量导致Neel型旋转。畴壁处的极化分布符合金茨堡-兰道-德文郡理论。在平衡状态和过渡状态下的能量学比较产生了畴壁运动的能垒高度的估计。

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  • 来源
    《Physical review》 |2010年第1期|P.014104.1-014104.13|共13页
  • 作者

    Donghwa Lee; Haixuan Xu; Volkmar Dierolf; Venkatraman Gopalan; Simon R. Phillpot;

  • 作者单位

    Department of Materials Science and Engineering, University of Florida, Gainesville, Florida 32611, USA;

    Department of Materials Science and Engineering, University of Florida, Gainesville, Florida 32611, USA;

    Department of Physics, Lehigh University, Bethlehem, Pennsylvania 18015, USA;

    Department of Materials Science and Engineering, Pennsylvania State University, University Park, Pennsylvania 16802, USA;

    Department of Materials Science and Engineering, University of Florida, Gainesville, Florida 32611, USA;

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  • 正文语种 eng
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  • 关键词

    domain walls and domain structure;

    机译：畴壁和畴结构;

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