金红石结构TiO2结构和热力学性质的第一性原理研究

利用基于密度泛函理论的第一性原理计算方法以及准谐德拜模型研究了金红石TiO2的结构和热力学性质。常温常压下所计算的晶格常数、体弹模量及其对压强的一阶导数与实验值和其他理论计算结果相符的较好。另外，我们还计算了体弹模量、热膨胀系数、热容与温度和压强的关系。

First-Principles Calculations for Structural and Thermodynamic Properties of Rutile TiO2 under High Pressure

The structural and thermodynamic properties of rutile TiO2 are investigated by ab initio plane-wave pseudopotential density function and the quasi-harmonic Debye model. The calculated lattice parameters, bulk modulus, and the first order pressure derivative of bulk modulus agree with both experimental results and theoretical data. In addition, the bulk modulus, thermal expansion, and heat capacity as function of different temperatures and pressures are successfully are obtained.