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Keywords:

  • crystal structure;
  • density functional theory;
  • perovskite polymorphs;
  • vibrational frequencies;
  • phonon symmetry

Abstract

The calculations based on linear combination of atomic orbitals basis functions as implemented in CRYSTAL09 computer code have been performed for cubic, tetragonal, orthorhombic, and rhombohedral modifications of BaTiO3 crystal. Structural and electronic properties as well as phonon frequencies were obtained using local density approximation, generalized gradient approximation, and hybrid exchange-correlation density functional theory (DFT) functionals for four stable phases of BaTiO3. A comparison was made between the results of different DFT techniques. It is concluded that the hybrid PBE0 [J. P. Perdew, K. Burke, M. Ernzerhof, J. Chem. Phys. 1996, 105, 9982.] functional is able to predict correctly the structural stability and phonon properties both for cubic and ferroelectric phases of BaTiO3. The comparative phonon symmetry analysis in BaTiO3 four phases has been made basing on the site symmetry and irreducible representation indexes for the first time. © 2012 Wiley Periodicals, Inc.