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First-Principles Calculations on the Four Phases of BaTiO3

Название публикации: 
First-Principles Calculations on the Four Phases of BaTiO3
R. A. Evarestov
A. V. Bandura
Выходные данные публикации: 
J Comput Chem. 2012 Apr 30;33(11):1123-30.
Дата публикации: 
<p>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 BaTiO<sub>3</sub> 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 BaTiO<sub>3</sub>. 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 BaTiO<sub>3</sub>. The comparative phonon symmetry analysis in BaTiO<sub>3 </sub>four phases has been made basing on the site symmetry and irreducible representation indexes for the first time.</p>
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