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

作　　者：高嵩 罗川 王越 GAO Song;LUO Chuan;WANG Yue(College of Computer,Jilin Normal University,Siping 136000,Jilin Province,China;College of Physics,Jilin Normal University,Siping 136000,Jilin Province,China)

机构地区：[1]吉林师范大学计算机学院,吉林四平136000 [2]吉林师范大学物理学院,吉林四平136000

出　　处：《吉林大学学报（理学版）》2019年第6期1509-1512,共4页Journal of Jilin University:Science Edition

基　　金：吉林省科技发展计划项目(批准号:20180101206JC);吉林省教育厅“十三五”科学技术研究项目(批准号:JJKH20180761KJ)

摘　　要：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.

关 键 词：第一性原理计算 光学性质 弹性系数 热力学性质 

分 类 号：O469[理学—凝聚态物理]