本文运用GULP软件模拟计算了理想立方结构CaTiO3的力学、热学和声子性质.利用正交相结构CaTiO3的晶格结构数据(晶格常数和原子坐标)和晶体性质(弹性常数和高频介电常数)通过GULP的弛豫拟合技术得到理想立方结构CaTiO3的势参数.用该组势参数计算得到的结果和实验结果相吻合.在此基础上计算了理想立方结构CaTiO3的体弹模量、压缩率、杨氏模量、泊松率、弹性常数和高频介电常数.计算并详细分析了理想立方结构CaTiO3沿着高对称方向(X→R；R→M；M→G；G→R)的声子色散曲线和声子态密度.还计算了温度范围为0～1000 K的热容和熵.
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