Theory of PbTiO3, BaTiO3, and SrTiO3 surfaces

被引:193
作者
Meyer, B [1 ]
Padilla, J [1 ]
Vanderbilt, D [1 ]
机构
[1] Rutgers State Univ, Dept Phys & Astron, Piscataway, NJ USA
关键词
D O I
10.1039/a903029h
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
First-principles total-energy calculations are carried out for (001) surfaces of the cubic perovskite ATiO(3) compounds PbTiO3, BaTiO3, and SrTiO3. Both AO-terminated and TiO2-terminated surfaces are considered, and fully-relaxed atomic configurations are determined. In general, BaTiO3 and SrTiO3 are found to have a rather similar behavior, while PbTiO3 is different in many respects because of the partially covalent character of the Pb-O bonds. PbTiO3 and BaTiO3 are ferroelectrics, and the influence of the surface upon the ferroelectric distortions is studied for a tetragonal ferroelectric distortion parallel to the surface. The surface relaxation energies are found to be substantial, i.e., many times larger than the bulk ferroelectric well depth. Nevertheless, the influence of the surface upon the ferroelectric order parameter is modest, and is qualitatively as well as quantitatively different for the two materials. Surface energies and electronic properties are also computed. It is found that for BaTiO3 and SrTiO3 surfaces, both AO-terminated and TiO2-terminated surfaces can be thermodynamically stable, whereas for PbTiO3 only the PbO surface termination is stable.
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页码:395 / 405
页数:11
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