Ferroelectricity in strained Ca0.5Sr0.5TiO3 from first principles
Name
Ashman-2010-Ferroelectricity in.pdf
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Author(s)
Halilov, Samed
Ashman, Christopher R.
Hellberg, C. Stephen
Alternative Title
Ferroelectricity in strained Ca[subscript 0.5]Sr[subscript 0.5]TiO[subscript 3] from first principles
Date Issued
July 2010
Journal
Physical review B
Publisher
American Physical Society
Citation
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
Version
Final published version
Abstract
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.
MIT Department
Massachusetts Institute of Technology. Department of Materials Science and Engineering
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DOI of Published Version
http://dx.doi.org/10.1103/PhysRevB.82.024112
