Quantum chemical modeling of perovskite: An investigation of piezoelectricity in ferrite of yttrium.
In a previous article, we used Hartree-Fock (HF) theory to study the piezoelectricity in BaTiO₃. In this paper, we applied the Douglas-Kroll-Hess second order scalar relativistic method to investigate the possible piezoelectric properties in the perovskite YFeO₃ structure, which has not yet been studied experimentally. The 30s20p13d and 31s21p17d Gaussian basis sets for the Fe (⁵D) and Y (²D) 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 (³P) atom from literature, they had their quality evaluated using calculations of the total and the orbital energies for the ²FeO⁺¹ and ¹YO⁺¹ fragments. The dipole moment, the total energy, and the total atomic charges in YFeO₃ in C(s) space group were calculated. The results and the analysis lead us to believe that the perovskite YFeO₃ does not present piezoelectric properties.
de Lira
Fábio Augusto M
FA
Laboratório de Química Teórica e Computacional, Faculdade de Química, Instituto de Ciências Exatas e Naturais, Universidade Federal do Pará, CP 101101, 66075-110 Belém, PA, Amazônia, Brasil.
Farias
Márcio de Souza
Mde S
de Figueiredo
Antonio Florêncio
AF
Gil
Fábio dos Santos
Fdos S
dos Santos
Marcos Antonio B
MA
Malheiros
Bruno Veiga
BV
Ferreira
João Elias V
JE
Pinheiro
José Ciríaco
JC
Treu-Filho
Oswaldo
O
Kondo
Rogério Toshiaki
RT
D017610:Calcium Compounds / Q000737:chemistry*; D003198:Computer Simulation; D005290:Ferric Compounds / Q000737:chemistry*; D008956:Models, Chemical; D010087:Oxides / Q000737:chemistry*; D011789:Quantum Theory; D014025:Titanium / Q000737:chemistry*; D015019:Yttrium / Q000737:chemistry*
D017610:Calcium Compounds; D005290:Ferric Compounds; D010087:Oxides; C059910:perovskite; C001215:ferrite; D015019:Yttrium; D014025:Titanium