Electronic and Optical Properties of Rock-Salt A1N under High Pressure via First-Principles Analysis

• 来源期刊: 理论物理通讯(英文版)
• 年，卷（期）: 2008,（10）
• 页码范围: 990-994
• 页数: 5页
• 语种: 英文

摘要

Electronic and optical properties of rock-salt A1N under high pressure are investigated by first -principles method based on the plane-wave basis set. Analysis of band structures suggests that the rock-salt AIN has an indirect gap of 4.53 eV, which is in good agreement with other results. By investigating the effects of pressure on the energy gap, the different movement of conduction band at X point below and above 22.5 GPa is predicted. The optical properties including dielectric function, absorption, reflectivity, and refractive index are also calculated and analyzed. It is found that the rock-salt AIN is transparent from the partially ultra-violet to the visible light area and hardly does the transparence affected by the pressure. Furthermore, the curve of optical spectrum will shift to high energy area (blue shift) with increasing pressure.