Ab initio studies on phonon, dielectric, and piezoelectric responses in perovskite‐like bismuth aluminate

Abstract

Ab initio method was used to explore the phonon, dielectric, and piezoelectric responses mechanism of the R3c phase BiAlO3 with rhombohedral structure by the generalized gradient approximation (GGA) of density function theory (DFT) and density functional perturbation theory (DFPT) using the plane wave (PAW) method of VASP code. The lattice parameters calculated from the stability of the structure are consistent with the existing experimental data. The micromechanism of dielectric and piezoelectric response was explored. Through the analysis and research, it can be seen that the large values of dielectric element ε11 and piezoelectric element e26 are basically due to low‐frequency infrared (IR) active phonons (ωλ = 1.561 and 1.962 THz) with E irreducible representation.

Comparative density functional studies of BiMO3 polymorphs (M = Al, Ga, In) based on LDA, GGA, and meta-GGA functionals

“…The structural and electronic properties of these compounds were reported previously by other authors. 23,25,54,59,[70][71][72][73][74][75][76][77][78][79][80][81] Most of their results were obtained using the LDA or GGA. Here, we repeated them to compare with the results obtained using the AM05 and meta-GGA functionals, which have not been used to study the Firstly, we performed the optimization of the ambient pressure structures of BiAlO 3 , BiGaO 3 , and BiInO 3 , namely the perovskite rhombohedral R3c, pyroxene orthorhombic Pcca, and perovskite orthorhombic Pna2 1 , respectively.…”

“…The electronic properties of BiMO 3 using the LDA/GGA and hybrid HSE were discussed in more detail elsewhere. 23,25,[71][72][73][74][75][76][77]79,81 The values of the band gap E g obtained using all the functionals along with the available experimental data are presented in Table 1. Unfortunately, there are not many experimental reports of the band gap values for the considered compounds.…”

“…The structural and electronic properties of these compounds were reported previously by other authors. 23,25,54,59,70–81 Most of their results were obtained using the LDA or GGA. Here, we repeated them to compare with the results obtained using the AM05 and meta -GGA functionals, which have not been used to study the properties of the aforementioned compounds.…”

“…The electronic properties of BiMO 3 using the LDA/GGA and hybrid HSE were discussed in more detail elsewhere. 23,25,71–77,79,81…”

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

“…Our results regarding each of the piezoelectric constants at zero pressure are shown in the Table 4 with the available experimental [33] and theoretical results [44,45] for the purpose of comparison. We find the direct piezoelectric constant (e 33 ) with a high value which can be compared with the value of PZT.…”