Electronic and optical properties of rock-salt AIN under high pressure are investigated by first-principlesmethod based on the plane-wave basis set.Analysis of band structures suggests that the rock-salt AIN has an in...Electronic and optical properties of rock-salt AIN under high pressure are investigated by first-principlesmethod based on the plane-wave basis set.Analysis of band structures suggests that the rock-salt AIN has an indirectgap of 4.53 eV,which is in good agreement with other results.By investigating the effects of pressure on the energygap,the different movement of conduction band at X point below and above 22.5 GPa is predicted.The opticalproperties including dielectric function,absorption,reflectivity,and refractive index are also calculated and analyzed.Itis found that the rock-salt AIN is transparent from the partially ultra-violet to the visible light area and hardly does thetransparence affected by the pressure.Furthermore,the curve of optical spectrum will shift to high energy area (blueshift) with increasing pressure.展开更多
基金National Natural Science Foundation of China under Grant Nos.10576020 and 10776022
文摘Electronic and optical properties of rock-salt AIN under high pressure are investigated by first-principlesmethod based on the plane-wave basis set.Analysis of band structures suggests that the rock-salt AIN has an indirectgap of 4.53 eV,which is in good agreement with other results.By investigating the effects of pressure on the energygap,the different movement of conduction band at X point below and above 22.5 GPa is predicted.The opticalproperties including dielectric function,absorption,reflectivity,and refractive index are also calculated and analyzed.Itis found that the rock-salt AIN is transparent from the partially ultra-violet to the visible light area and hardly does thetransparence affected by the pressure.Furthermore,the curve of optical spectrum will shift to high energy area (blueshift) with increasing pressure.
