Thermodynamic and Optical Properties of CuAlO_2 under Pressure from First Principle  

作　　者：张丽琴 程艳 JI Guangfu 

机构地区：[1]College of Physics and Electronic Information, Huaibei Normal University [2]College of Physical Science and Technology, Sichuan University [3]Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics

出　　处：《Journal of Wuhan University of Technology(Materials Science)》2015年第6期1338-1344,共7页武汉理工大学学报（材料科学英文版）

基　　金：Funded by the National Natural Science Foundation of China(Nos.11204192 and 11104099);the National Key Laboratory Fund for Shock Wave and Detonation Physics Research of the China Academy of Engineering Physics(No.9140C671101110C6709);the Defense Industrial Technology Development Program of China(No.B1520110002);the National Basic Research Program of China(No.2010CB731600)

摘　　要：The structural stability, thermodynamic and optical properties of delafossite CuAlO2 were investigated using the norm-conserving pseudopotential technique based on the fi rst-principle density-functional theory. The ground-state properties obtained by minimizing the total energy were in favorable agreement with previous works. By using the quasi-harmonic Debye model, the thermodynamic properties including the Debye temperature QD, heat capacity CV, thermal expansion coeffi cient a, and Grüneisen parameter g were successfully obtained in the temperature range from 0 to 1 000 K and pressure range from 0 to 80 GPa, respectively. The optical properties including dielectric function e（v）, absorption coeffi cient a（v）, refl ectivity coeffi cient R（v）, and refractive index n（v） were also calculated and analyzed.The structural stability, thermodynamic and optical properties of delafossite CuAlO2 were investigated using the norm-conserving pseudopotential technique based on the fi rst-principle density-functional theory. The ground-state properties obtained by minimizing the total energy were in favorable agreement with previous works. By using the quasi-harmonic Debye model, the thermodynamic properties including the Debye temperature QD, heat capacity CV, thermal expansion coeffi cient a, and Grüneisen parameter g were successfully obtained in the temperature range from 0 to 1 000 K and pressure range from 0 to 80 GPa, respectively. The optical properties including dielectric function e（v）, absorption coeffi cient a（v）, refl ectivity coeffi cient R（v）, and refractive index n（v） were also calculated and analyzed.

关 键 词：first principle CuAlO2 thermodynamic properties optical properties 

分 类 号：O611.3[理学—无机化学]