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arXiv · 0802.3134

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

M. Fechner·S. Ostanin·I. Mertig
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Abstract

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 Åabove 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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M. Fechner, S. Ostanin, I. Mertig. 2008-02-21. Effect of the surface polarization in polar perovskites studied from first principles. https://doi.org/10.1103/physrevb.77.094112

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