Development of basis sets to calculations of the electronic structure of YMnO 3

Abstract

The generator coordinate Hartree–Fock method was used to develop 20s17p, 30s20p14d, and 30s21p16d Gaussian basis sets for the O ( 3P), Mn ( 6S), and Y ( 2D) atoms, respectively. The Gaussian basis sets were contracted to 20s17p/9s7p, 30s20p14d/11s7p7d, and 30s21p16d/14s7p7d and utilized in calculations of total energy and orbital energies of the 5MnO 1+ and 3YO 1+ fragments to evaluate its quality in molecular studies. Finally, the contracted basis set for O atom was supplemented with one polarization function of d symmetry and used along with the other contracted basis sets (for Mn and Y) to calculate dipole moments, total energy, and total atomic charges in YMnO 3 in space group D 6 h . The analysis of those properties showed that is reasonable to believe that YMnO 3 present behavior of piezoelectric material.