论文标题

铁电域壁的挠性电脑的翻译协方差

Translational covariance of flexoelectricity at ferroelectric domain walls

论文作者

Diéguez, Oswaldo, Stengel, Massimiliano

论文摘要

铁电的宏观描述在效率和身体直觉方面具有明显的吸引力。然而,由于缺乏系统的Rocedure来从显微镜中提取相关的材料参数,因此通常会挫败它们的预测能力。在这里,我们通过在空间不均匀的领域和离散的晶格模式之间建立明确的双向映射来解决此限制。这可以通过晶体汉密尔顿晶体的长波长膨胀在宏观方向上的梯度耦合进行自然处理。我们的分析揭示了柔韧性和极化梯度系数的固有任意性,我们将其归因于极性失真模式的定义中的翻译自由。值得注意的是,这种任意性在所有可测量的特性(松弛的原子结构和能量学)中取消,从模型得出,指出了不均匀的铁电结构的连续描述中广义的翻译协方差。我们通过对普通铁电钙钛矿中的180度域壁进行广泛的数值测试证明了我们的主张,在连续模型和直接第一原理计算之间找到了极好的一致性。

Macroscopic descriptions of ferroelectrics have an obvious appeal in terms of efficiency and physical intuition. Their predictive power, however, has often been thwarted by the lack of a systematicp rocedure to extract the relevant materials parameters from the microscopics. Here we address this limitation by establishing an unambiguous two-way mapping between spatially inhomogeneous fields and discrete lattice modes. This yields a natural treatment of gradient couplings in the macroscopic regime via a long-wavelength expansion of the crystal Hamiltonian. Our analysis reveals an inherent arbitrariness in both the flexoelectric and polarization gradient coefficients, which we ascribe to a translational freedom in the definition of the polar distortion pattern. Remarkably, such arbitrariness cancels out in all physically measurable properties (relaxed atomic structure and energetics) derived from the model, pointing to a generalized translational covariance in the continuum description of inhomogeneous ferroelectric structures. We demonstrate our claims with extensive numerical tests on 180-degree domain walls in common ferroelectric perovskites, finding excellent agreement between the continuum model and direct first-principles calculations.

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