First-principles study of the electrooptic effect in ferroelectric oxides
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 ABO3 compounds : LiNbO3, BaTiO3 and PbTiO3. Our calculations reveal the dominant contribution of the soft mode to the electrooptic coefficients in LiNbO3 and BaTiO3 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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