Improper Ferroelectricity and Piezoelectric Responses in Rhombohedral ($A$,$A^{\prime }$)$B_2$O${}_6$ Perovskite Oxides

Abstract

High-temperature electronic materials are in constant demand as the required operational range for various industries increases. Here we design $(A,A^{\prime })B_2$O${}_6$ 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 $B$O${}_6$ rotations, we avoid possible staggered ferroelectric to paraelectric phase transitions while also retaining non-centrosymmetric crystal structures necessary for ferro- and piezoelectricity. Using density functional theory calculations, we show that (La,Pr)Al${}_2$O${}_6$ and (Ce,Pr)Al${}_2$O${}_6$ 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.

9 pages, 3 figures

References in corpus (4)

• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Si-compatible candidates for high-K dielectrics with the Pbnm perovskite structure
• Temperature-driven phase transitions in SrBi${}_2$Ta${}_2$O${}_9$ from first-principles calculations

Cited by in corpus (3)

• Ferroelectric Materials for Solar Energy Conversion: Photoferroics Revisited
• Novel magneto-electric multiferroics from first-principles
• Noncentrosymmetric structural transitions in ultrashort ferroelectric AGaO${}_3$/A'GaO${}_3$ superlattices