First-principles study of the electrooptic effect in ferroelectric oxides

Details First-principles study of the electrooptic effect in ferroelectric oxides First-principles study of the electrooptic effect in ferroelectric oxides

2003-11-11

arxiv.org/abs/cond-mat/0311240v2

Physics

Condensed Matter

Materials Science

accepted for publication in Phys. Rev. Lett

Scientific paper

10.1103/PhysRevLett.93.187401

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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