4 years ago

Theory and Neutrons Combine To Reveal a Family of Layered Perovskites without Inversion Symmetry

Theory and Neutrons Combine To Reveal a Family of Layered Perovskites without Inversion Symmetry
Alexandra S. Gibbs, Nicole A. Benedek, Toby Cohen, Tong Zhu, P. Shiv Halasyamani, Weiguo Zhang, Michael A. Hayward
A flurry of recent theoretical studies have predicted the existence of new polar materials among several families of layered perovskites, including the double-layered Dion–Jacobson phases. These predictions have opened up exciting new opportunities for both fundamental studies of the crystal chemistry of Dion–Jacobson phases and their application as components in next-generation memories and low-power electronic devices. However, with some rare exceptions, all known double-layered Dion–Jacobson phases are nonpolar. We use an integrated theoretical–experimental approach to show that several Dion–Jacobson phases that have previously been synthesized and characterized as nonpolar are in fact polar. Additional theoretical calculations reveal that the polar phases of these materials emerge through a hybrid improper or trilinear coupling mechanism. Finally, our work has highlighted the critical role of neutron diffraction in characterizing the structures of double-layered Dion–Jacobson phases, which are typified by subtle oxygen atom displacements not easily resolved using even synchrotron X-ray diffraction.

Publisher URL: http://dx.doi.org/10.1021/acs.chemmater.7b03604

DOI: 10.1021/acs.chemmater.7b03604

You might also like
Discover & Discuss Important Research

Keeping up-to-date with research can feel impossible, with papers being published faster than you'll ever be able to read them. That's where Researcher comes in: we're simplifying discovery and making important discussions happen. With over 19,000 sources, including peer-reviewed journals, preprints, blogs, universities, podcasts and Live events across 10 research areas, you'll never miss what's important to you. It's like social media, but better. Oh, and we should mention - it's free.

  • Download from Google Play
  • Download from App Store
  • Download from AppInChina

Researcher displays publicly available abstracts and doesn’t host any full article content. If the content is open access, we will direct clicks from the abstracts to the publisher website and display the PDF copy on our platform. Clicks to view the full text will be directed to the publisher website, where only users with subscriptions or access through their institution are able to view the full article.