Quantum chemical modeling of perovskite: An investigation of piezoelectricity in ferrite of yttrium

Abstract

In a previous article, we used Hartree-Fock (HF) theory to study the piezoelectricity in BaTiO(3). In this paper, we applied the Douglas-Kroll-Hess second order scalar relativistic method to investigate the possible piezoelectric properties in the perovskite YFeO(3) structure, which has not yet been studied experimentally. The 30s20p13d and 31s21p17d Gaussian basis sets for the Fe ((5)D) and Y ((2)D) atoms, respectively, were built with the Generator Coordinate HF method. After contraction to [13s7p5d] and [13s8p7d], in combination with the 20s14p/6s4p basis set for the O ((3)P) atom from literature, they had their quality evaluated using calculations of the total and the orbital energies for the (2)FeO(+1) and (1)YO(+1) fragments. The dipole moment, the total energy, and the total atomic charges in YFeO(3) in C(s) space group were calculated. The results and the analysis lead us to believe that the perovskite YFeO(3) does not present piezoelectric properties.