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  "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 language||English (US)|
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|State||Published - May 23 2014|
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics