立方相BaTiO_3电子结构及物理性质的第一性原理计算

Study on the Electronic Structure and Physical Properties of the Cubic BaTiO_3 Crystal by First-principle Method

采用基于密度泛函理论的第一性原理平面波赝势法计算了立方相BaTiO3的电子结构、弹性常数、等容比热容和声子散射关系曲线.计算得到的立方相BaTiO3的弹性常数和热容与实验结果符合得很好.计算并详细分析了立方相BaTiO3沿高对称方向(X→R;R→M;M→G;G→R)的声子色散曲线.

The elastic constants, heat capacity and phonon properties of cubic BaTiO3 have been studied by first-principles plane wave pseudopotential method based on the density functional theory. The calculated results of elastic constants and heat capacity are in good agreement with the experimental results. The phonon dispersion curves（X→R; R→M; M→G; G→R） of cubic BaTiO3 were calculated.