Abstract
Gaussian basis sets (24s14p, 30s19p14d, and 33s21p14d for O ( 3P), Ti ( 5S), and Ba ( 1S) atoms, respectively), are designed with the strategy of the Generator Coordinate Hartree-Fock method. The basis sets are then contracted to [6s4p], [10s5p4d], and [16s9p5d] to O, Ti, and Ba atoms, respectively, and used in calculations of total and orbital energies of 1TiO +2 and 1BaO fragments for quality evaluation in molecular studies. For O atom, the [6s4p] basis set is enriched with d polarization function and used along with the [10s5p4d] and [16s9p5d] basis sets for the theoretical study of the piezoelectric effect of perovskite (BaTiO 3). The results of this work evidence that the piezoelectric properties in BaTiO 3 can be caused by electrostatic interactions.
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