Improper ferroelectricity and piezoelectric responses in rhombohedral (A, A′) B2 O6 perovskite oxides

Joshua Young, James M. Rondinelli

Research output: Contribution to journalArticle

15 Scopus citations

Abstract

High-temperature electronic materials are in constant demand as the required operational range for various industries increases. Here we design (A,A′)B2O6 perovskite oxides with [111] "rock salt" A-site cation order and predict them to be potential high-temperature piezoelectric materials. By selecting bulk perovskites which have a tendency towards only out-of-phase BO6 rotations, we avoid possible staggered ferroelectric to paraelectric phase transitions while also retaining noncentrosymmetric crystal structures necessary for ferro- and piezoelectricity. Using density functional theory calculations, we show that (La,Pr)Al2O6 and (Ce,Pr)Al2O6 display spontaneous polarizations in their polar ground state structures; we also compute the dielectric and piezoelectric constants for each phase. Additionally, we predict the critical phase transition temperatures for each material from first-principles to demonstrate that the piezoelectric responses, which are comparable to traditional lead-free piezoelectrics, should persist to high temperature. These features make the rock salt A-site-ordered aluminates candidates for high-temperature sensors, actuators, or other electronic devices.

Original languageEnglish (US)
Article number174110
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume89
Issue number17
DOIs
StatePublished - May 23 2014

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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