The Influence of Pressure on Structural, Elastic, Piezoelectric and Dielectric Properties of R3c‐BiAlO₃ Based on Ab Initio Calculations

Abstract

In this paper, we deal with a theoretical and predictive study of the influence of the applied pressures on the structural, elastic and piezoelectric properties of the rhombohedral BiAlO 3 perovskite (R3c space group) phase by combining both the density functional theory (DFT) and the density functional perturbation theory (DFPT) included in the ABINIT code. The results indicate a decrease in structural cell volume and the elastic constants appear to be more intense as the applied pressure increases. Due to the increase in the direct piezoelectric coefficient (e 33 ) and the decrease of the elastic constant (c 33 ), the converse piezoelectric coefficients (d 33 ) tend to improve with increased pressure applied. At a pressure of 10 GPa, the value of the direct piezoelectric constant reached 6.23 C/m 2 which becomes an indirect competitor to lead zirconate titanate (PZT). The dielectric constants and born effective charge at high pressure have been calculated. Our results agree well with the available experimental and theoretical results. Our findings, especially piezoelectricity, can help in various applications of high-pressure devices such ultrasonic transducer.