Integration of first-principles methods and crystallographic database searches for new ferroelectrics: Strategies and explorations

Joseph W. Bennett, Karin M. Rabe

Research output: Contribution to journalArticlepeer-review

38 Scopus citations

Abstract

In this concept paper, the development of strategies for the integration of first-principles methods with crystallographic database mining for the discovery and design of novel ferroelectric materials is discussed, drawing on the results and experience derived from exploratory investigations on three different systems: (1) the double perovskite Sr(Sb 1/2Mn 1/2)O 3 as a candidate semiconducting ferroelectric; (2) polar derivatives of schafarzikite MSb 2O 4; and (3) ferroelectric semiconductors with formula M 2P 2(S,Se) 6. A variety of avenues for further research and investigation are suggested, including automated structure type classification, low-symmetry improper ferroelectrics, and high-throughput first-principles searches for additional representatives of structural families with desirable functional properties.

Original languageEnglish (US)
Pages (from-to)21-31
Number of pages11
JournalJournal of Solid State Chemistry
Volume195
DOIs
StatePublished - Nov 2012

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry
  • Inorganic Chemistry
  • Materials Chemistry

Keywords

  • Database searching
  • First-principles calculations
  • Polar materials

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