Aschauer, Ulrich Johannes; Spaldin, Nicola A (2014). Competition and cooperation between antiferrodistortive and ferroelectric instabilities in the model perovskite SrTiO₃. Journal of Physics: Condensed Matter, 26(12), p. 122203. Institute of Physics Publishing IOP 10.1088/0953-8984/26/12/122203
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We use density functional theory to explore the interplay between octahedral rotations and ferroelectricity in the model compound SrTiO3. We find that over the experimentally relevant range octahedral rotations suppress ferroelectricity as is generally assumed in the literature. Somewhat surprisingly, we observe that at larger angles the previously weakened ferroelectric instability strengthens significantly. By analyzing geometry changes, energetics, force constants and charges, we explain the mechanisms behind this transition from competition to cooperation with increasing octahedral rotation angle.
Item Type: |
Journal Article (Original Article) |
|---|---|
Division/Institute: |
08 Faculty of Science > Department of Chemistry, Biochemistry and Pharmaceutical Sciences (DCBP) |
UniBE Contributor: |
Aschauer, Ulrich Johannes |
Subjects: |
500 Science > 570 Life sciences; biology 500 Science > 540 Chemistry 500 Science > 530 Physics |
ISSN: |
0953-8984 |
Publisher: |
Institute of Physics Publishing IOP |
Language: |
English |
Submitter: |
Ulrich Johannes Aschauer |
Date Deposited: |
12 Jan 2016 16:44 |
Last Modified: |
05 Dec 2022 14:50 |
Publisher DOI: |
10.1088/0953-8984/26/12/122203 |
BORIS DOI: |
10.7892/boris.72983 |
URI: |
https://boris.unibe.ch/id/eprint/72983 |
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