Investigation of piezoelectricity in perovskite (LaFeO3): A theoretical study

• Published in: Computational materials science 2007-05, Vol.39 (3), p.713-717
• Main Authors: dos Santos, C.C., Barbosa, J.P., dos Santos, M.A.B., Lira, F.A.M., Cardoso, F.J.B., Pinheiro, J.C., Treu Filho, O., Kondo, R.T.
• Format: Article
• Language: English
• Subjects: Ab initio study; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Dielectrics, piezoelectrics, and ferroelectrics and their properties; Exact sciences and technology; Gaussian basis sets; GCHF method; Investigation of piezoelectricity; LaFeO3; Physics; Piezoelectricity and electromechanical effects; Theoretical study
• ISSN: 0927-0256; 1879-0801
• DOI: 10.1016/j.commatsci.2006.09.004

In a previous report we studied theoretically the piezoelectric effect in barium titanate (BaTiO3) [O. Treu Filho, J.C. Pinheiro, R.T. Kondo, J. Mol. Struct. (THEOCHEM), 671 (2004) 71]. In this article we applied the Hartree–Fock (HF) theory in the investigation of piezoelectricity in LaFeO3. Initially, the generator coordinate HF (GCHF) method was used to build 22s14p, 30s19p13d, and 32s24p17d Gaussian basis sets for O(3P), Fe(5D), and La(2D) atoms. Then those basis sets were contracted to [7s6p], [13s8p6d], and [18s13p7d], respectively. The quality of the contracted basis sets in polyatomic calculations was evaluated through calculations of total and orbital energies (HOMO and HOMO-1) of 2FeO1+ and 1LaO1+. Finally, the contracted basis sets were supplemented with polarization and diffuse functions and used to investigate the piezoelectricity in LaFeO3. The calculated properties were dipole moment, total energy, and atomic charges and the analysis of those properties showed that covalent bonds constitute the electronic structure of [LaFeO3]2 fragment. Therefore, it is reasonable to believe that LaFeO3 does not present piezoelectric properties.