Funded by the Natural Science Foundation of Education Committee of Anhui Province(No.KJ2016B003);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)
We put forward a first-principles density-functional theory about the impact of pressure on the structural and elastic properties of bulk CaN2,SrN2 and BaN2.The ground state properties of three alkaline earth diazenid...
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...