These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.


Pubmed for Handhelds

PUBMED FOR HANDHELDS

Search MEDLINE/PubMed

  • Title: Competition and cooperation between antiferrodistortive and ferroelectric instabilities in the model perovskite SrTiO3.
    Author: Aschauer U, Spaldin NA.
    Journal: J Phys Condens Matter; 2014 Mar 26; 26(12):122203. PubMed ID: 24594645.
    Abstract:
    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.
    [Abstract] [Full Text] [Related] [New Search]