Brookite-TiO2晶体光学、弹性和晶格热力学性质的第一性原理计算

First-Principle Calculation of Optical,Elastic and Thermodynamic Properties of Brookite-TiO2 Crystal

基于密度泛函理论的第一性原理计算,研究brookite-TiO2晶体的光学、弹性和晶格热力学性质.结果表明:brookite-TiO2晶体的等离子振荡频率对应能量分别为22.4,40.4eV;brookite-TiO2晶体结构是力学和热力学稳定的.

We studied the optical,elastic and thermodynamic properties of brookite-TiO2crystal by using first-principle calculations based on the density functional theory.The results show that the corresponding energies of the plasma oscillating frequency of brookite-TiO2crystal are 22.4,40.4eV,respectively,and the structure of brookite-TiO2crystal is mechanically stable and thermodynamically stable.