Effect of the surface polarization in polar perovskites studied from first principles

Details Effect of the surface polarization in polar perovskites studied from first principles Effect of the surface polarization in polar perovskites studied from first principles

2008-02-21

arxiv.org/abs/0802.3134v1

Physical Review B (Vol.77, No.9) 2008

Physics

Condensed Matter

Materials Science

5 Pages, 4 figures, accepted by PRB

Scientific paper

10.1103/PhysRevB.77.094112

The (001) surfaces of polar perovskites BaTiO$_3$ and PbTiO$_3$ have been studied from first principles at T=0 K. For both cases of polarization, the most stable TiO-terminated interfaces show intrinsic ferroelectricity. In the topmost layer, where the O atoms are $>$0.1 \AA above Ti, this leads to metallic instead of the insulating behavior of the electronic states that may have important implications for multiferroic tunneling junctions.

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