期刊
JOURNAL OF PHYSICS-CONDENSED MATTER
卷 26, 期 12, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/26/12/122203
关键词
octahedral rotations; ferroelectricity; competition; SrTiO3
资金
- ETH Zurich
- ERC [291151]
- European Research Council (ERC) [291151] Funding Source: European Research Council (ERC)
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.
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