Competition and cooperation between antiferrodistortive and ferroelectric instabilities in the model perovskite SrTiO₃

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 > Departement of Chemistry and Biochemistry

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:

20 Sep 2016 13:12

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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