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Flexoelectricity from first principles

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The flexoelectric (FxE) effect, where polarization is induced by a strain gradient, is universal in all insulators. As devices shrink to the micro and nano scale, large strain gradients can occur, and therefore the FxE effect can play a significant role in their electrical and mechanical properties. Also, the FxE effect can be exploited for novel device design paradigms such as piezoelectric ``meta-materials’’ constructed from nonpiezoelectric constituents, or mechanical switching of ferroelectric polarization. One of the crucial limitations to understanding and exploiting the FxE effect has been the lack of an efficient first-principles methodology to calculate all of the components of the bulk FxE tensor; the clamped-ion transverse and shear components in particular are problematic. We have developed such a methodology based on density functional perturbation theory to calculate the full bulk, clamped-ion FxE tensor with unprecedented accuracy and efficiency. In this talk I will review the microscopic aspects of the FxE effect, describe our computational methodology, and provide results for some simple systems including cubic perovskite oxides.

This talk is part of the Theory of Condensed Matter series.

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