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First-principles study of the electrooptic effect in ferroelectric oxides

Marek Veithen·Xavier Gonze·Philippe Ghosez
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Abstract

We present a method to compute the electrooptic tensor from first principles, explicitly taking into account the electronic, ionic and piezoelectric contributions. It allows us to study the non-linear optic behavior of three ferroelectric ABO_3 compounds : LiNbO_3, BaTiO_3 and PbTiO_3. Our calculations reveal the dominant contribution of the soft mode to the electrooptic coefficients in LiNbO_3 and BaTiO_3 and identify the coupling between the electric field and the polar atomic displacements along the B-O chains as the origin of the large electrooptic response in these compounds.

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Marek Veithen, Xavier Gonze, Philippe Ghosez. 2004-09-03. First-principles study of the electrooptic effect in ferroelectric oxides. https://doi.org/10.1103/physrevlett.93.187401

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