Ferroelectricity in strained Ca0.5Sr0.5TiO3 from first principles
We present a density-functional theory investigation of strained Ca[subscript 0.5]Sr[subscript 0.5]TiO[subscript 3] (CSTO). We have determined the structure and polarization for a number of arrangements of Ca and Sr in a 2×2×2 supercell. The a and b lattice vectors are strained to match the lattice...
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American Physical Society
2011
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| Online Access: | http://hdl.handle.net/1721.1/60914 |
| _version_ | 1826217876253573120 |
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| author | Halilov, Samed Ashman, Christopher R. Hellberg, C. Stephen |
| author2 | Massachusetts Institute of Technology. Department of Materials Science and Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Materials Science and Engineering Halilov, Samed Ashman, Christopher R. Hellberg, C. Stephen |
| author_sort | Halilov, Samed |
| collection | MIT |
| description | We present a density-functional theory investigation of strained Ca[subscript 0.5]Sr[subscript 0.5]TiO[subscript 3] (CSTO). We have determined the structure and polarization for a number of arrangements of Ca and Sr in a 2×2×2 supercell. The a and b lattice vectors are strained to match the lattice constants of the rotated Si(001) face. To set the context for the CSTO study, we also include simulations of the Si(001) constrained structures for CaTiO[sibscrript 3] and SrTiO[subscript 3]. Our primary findings are that all Ca[subscript 0.5]Sr[subscript 0.5]TiO[subscript 3] structures examined except one are ferroelectric, exhibiting polarizations ranging from 0.08 C/m[superscript 2] for the lowest energy configuration to about 0.26 C/m[superscript 2] for the higher energy configurations. We find that the configurations with larger polarizations have lower c/a ratios. The net polarization of the cell is the result of Ti-O ferroelectric displacements regulated by A-site cations. |
| first_indexed | 2024-09-23T17:10:35Z |
| format | Article |
| id | mit-1721.1/60914 |
| institution | Massachusetts Institute of Technology |
| language | en_US |
| last_indexed | 2024-09-23T17:10:35Z |
| publishDate | 2011 |
| publisher | American Physical Society |
| record_format | dspace |
| spelling | mit-1721.1/609142022-09-30T00:12:05Z Ferroelectricity in strained Ca0.5Sr0.5TiO3 from first principles Ferroelectricity in strained Ca[subscript 0.5]Sr[subscript 0.5]TiO[subscript 3] from first principles Halilov, Samed Ashman, Christopher R. Hellberg, C. Stephen Massachusetts Institute of Technology. Department of Materials Science and Engineering Halilov, Samed Halilov, Samed We present a density-functional theory investigation of strained Ca[subscript 0.5]Sr[subscript 0.5]TiO[subscript 3] (CSTO). We have determined the structure and polarization for a number of arrangements of Ca and Sr in a 2×2×2 supercell. The a and b lattice vectors are strained to match the lattice constants of the rotated Si(001) face. To set the context for the CSTO study, we also include simulations of the Si(001) constrained structures for CaTiO[sibscrript 3] and SrTiO[subscript 3]. Our primary findings are that all Ca[subscript 0.5]Sr[subscript 0.5]TiO[subscript 3] structures examined except one are ferroelectric, exhibiting polarizations ranging from 0.08 C/m[superscript 2] for the lowest energy configuration to about 0.26 C/m[superscript 2] for the higher energy configurations. We find that the configurations with larger polarizations have lower c/a ratios. The net polarization of the cell is the result of Ti-O ferroelectric displacements regulated by A-site cations. 2011-02-10T22:46:16Z 2011-02-10T22:46:16Z 2010-07 2010-07 Article http://purl.org/eprint/type/JournalArticle 1098-0121 1550-235X http://hdl.handle.net/1721.1/60914 Ashman, Christopher, C. Hellberg, and Samed Halilov. “Ferroelectricity in strained Ca_{0.5}Sr_{0.5}TiO_{3} from first principles.” Physical Review B 82.2 (2010): n. pag. © 2010 The American Physical Society en_US http://dx.doi.org/10.1103/PhysRevB.82.024112 Physical review B Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use. application/pdf American Physical Society APS |
| spellingShingle | Halilov, Samed Ashman, Christopher R. Hellberg, C. Stephen Ferroelectricity in strained Ca0.5Sr0.5TiO3 from first principles |
| title | Ferroelectricity in strained Ca0.5Sr0.5TiO3 from first principles |
| title_full | Ferroelectricity in strained Ca0.5Sr0.5TiO3 from first principles |
| title_fullStr | Ferroelectricity in strained Ca0.5Sr0.5TiO3 from first principles |
| title_full_unstemmed | Ferroelectricity in strained Ca0.5Sr0.5TiO3 from first principles |
| title_short | Ferroelectricity in strained Ca0.5Sr0.5TiO3 from first principles |
| title_sort | ferroelectricity in strained ca0 5sr0 5tio3 from first principles |
| url | http://hdl.handle.net/1721.1/60914 |
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