First-principles pseudopotential calculations were carried out to investigate the (001) surfaces of tetragonal and cubic PbTiO3. Both PbO-and TiO2-terminated surfaces were considered in a half-frozen-symmetrical model. The calculated results show that the surfaces of tetragonal and cubic PbTiO3 were different in many aspects because of the tetragonal ferroelectric distortion suppressing the surface relaxation. The net subsurface dipoles of tetragonal PbTiO3 slabs moved outward bulk. In comparison, that of c...
【基金】
support from the Center for Engineering and Scientific Computation of Zhejiang University and the Optical and Electronic platform of Zhejiang University National Science Park
【更新日期】
2011-01-10
【分类号】
O742
【正文快照】
The surface of ABO3 perovskites is extremely important due to its significantly crucial action in the applications of high temperature oxygen sensors and substrates for high Tc superconductors, especially for thin films devices[1]. Nevertheless, the inves
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