We calculated the structure of liquid BaTiO₃ by first-principles molecular dynamics (FPMD) simulations. Good agreements were obtained if we compare the structure factors [S(Q)s] and the total correlation functions [T(r)s] by the FPMD method with those by X-ray and neutron diffraction experiments. Comparing our partial radial distribution functions [g_ij(r)s] with those of the empirical potential structure refinement (EPSR) model fitted to the experimental data, good agreements were obtained for Ti–O and Ba–O. We calculated the temperature dependence of the oxygen coordination number around Ti atoms (n_OTi) and the O–Ti bond length (r_OTi). n_OTi was 4.34 at 2000 K, in agreement with experiments. n_OTi and r_OTi increased if the temperature was reduced.

中文翻译：

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第一性原理分子动力学模拟液体BaTiO3的结构

我们通过第一性原理分子动力学（FPMD）模拟计算了液态BaTiO ₃的结构。如果我们通过FPMD方法将结构因子[ S（Q）s]和总相关函数[ T（r）s]与通过X射线和中子衍射实验进行比较，则获得了良好的一致性。将我们的部分径向分布函数[ g _ij（r）s]与拟合到实验数据的经验潜在结构细化（EPSR）模型的那些进行比较，可以得出Ti-O和Ba-O的良好一致性。我们计算了Ti原子（n _OTi）和O-Ti键长（r _OTi）。n _OTi在2000 K时为4.34，与实验一致。如果温度降低，则n _OTi和r _OTi会增加。