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First-principles study of symmetry lowering in relaxed BaTiO3/SrTiO3 superlattices
The crystal structure and local spontaneous polarization of (BaTiO3)m/(SrTiO3)n superlattices is calculated using a first-principles density functional theory method. The in-plane lattice constant is 1% larger than the SrTiO3 substrate to imitate the relaxed superlattice structure and the symmetry i...
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| Published in: | arXiv.org 2004-11 |
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| Language: | English |
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| creator | Johnston, Karen Huang, Xiangyang Neaton, Jeffrey B Rabe, Karin M |
| description | The crystal structure and local spontaneous polarization of (BaTiO3)m/(SrTiO3)n superlattices is calculated using a first-principles density functional theory method. The in-plane lattice constant is 1% larger than the SrTiO3 substrate to imitate the relaxed superlattice structure and the symmetry is lowered to monoclinic space group Cm which allows polarization to develop along the [110] and [001] directions. The polarization component in the [110] direction is found to develop only in the SrTiO3 layers and falls to zero in the BaTiO3 layers, whereas the polarization in the [001] direction is approximately uniform throughout the superlattice. These findings are consistent with recent experimental data and first-principles results for epitaxially strained BT and ST. |
| doi_str_mv | 10.48550/arxiv.0411593 |
| format | article |
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The in-plane lattice constant is 1% larger than the SrTiO3 substrate to imitate the relaxed superlattice structure and the symmetry is lowered to monoclinic space group Cm which allows polarization to develop along the [110] and [001] directions. The polarization component in the [110] direction is found to develop only in the SrTiO3 layers and falls to zero in the BaTiO3 layers, whereas the polarization in the [001] direction is approximately uniform throughout the superlattice. 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| identifier | EISSN: 2331-8422 |
| ispartof | arXiv.org, 2004-11 |
| issn | 2331-8422 |
| language | eng |
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| source | Publicly Available Content Database |
| subjects | Barium titanates Crystal structure Density functional theory First principles Lattice parameters Polarization Strontium titanates Substrates Superlattices Symmetry |
| title | First-principles study of symmetry lowering in relaxed BaTiO3/SrTiO3 superlattices |
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