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)
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 g...