Compositional and physical changes on perovskite crystal surfaces

Chen SP.

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Compositional and physical changes on perovskite crystal surfaces

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The surface composition of BaTiO3, SrTiO3, and CaTiO3 perovskite(100) surface is determined by shell-model calculations. The TiO2-terminaled surface is energetically favorable for BaTiO3 and SrTiO3, which is consistent with experimental observations on SrTiO3. On the other hand, the CaO-terminated surface is preferred for CaTiO3 where Ca2+ is the smallest 2+ cation in these titanates. Ions on (100) surface rumple and induce surface dipoles. The surface ferroelectric polarization stabilizes the surface and changes its sign as the surface composition changes from TiO2 to CaO. This phenomenon is expected to affect the stability and properties of epitaxial films on perovskite substrates. References: 21

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来源
《Journal of Materials Research》 |1998年第7期|1848-1852|共5页
作者
Chen SP.;
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作者单位

Univ Calif Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545, USA, .;

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收录信息美国《科学引文索引》(SCI);美国《工程索引》(EI);美国《生物学医学文摘》(MEDLINE);
原文格式 PDF
正文语种英语
中图分类工程材料学;
关键词
Thin-films; Relaxation; Oxides; Nio;

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Compositional and physical changes on perovskite crystal surfaces

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