Department of Chemistry, Quantum Chemistry Division, St. Petersburg University, Universitetsky Prosp. 26, 198504 St. Petersburg, Petergof, Russia.
J Comput Chem. 2012 Apr 30;33(11):1123-30. doi: 10.1002/jcc.22942. Epub 2012 Feb 27.
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(3) 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(3). 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(3). The comparative phonon symmetry analysis in BaTiO(3) four phases has been made basing on the site symmetry and irreducible representation indexes for the first time.
基于原子轨道基函数线性组合的计算已在 CRYSTAL09 计算机代码中完成，用于 BaTiO(3)晶体的立方、四方、正交和三方晶型的修改。使用局域密度近似、广义梯度近似和混合交换相关密度泛函理论 (DFT) 函数，对 BaTiO(3)的四个稳定相进行了结构和电子性质以及声子频率的计算。比较了不同 DFT 技术的结果。结论是，混合 PBE0 [J. P. Perdew, K. Burke, M. Ernzerhof, J. Chem. Phys. 1996, 105, 9982.] 函数能够正确预测 BaTiO(3)的立方和铁电相的结构稳定性和声子特性。首次基于位点对称性和不可约表示指数对 BaTiO(3)的四个相进行了比较声子对称性分析。
