纤锌矿晶体结构
电子能带结构
电子结构
吸收(声学)
反射(计算机编程)
态密度
化学
相(物质)
高压
带隙
材料科学
凝聚态物理
分子物理学
原子物理学
光电子学
结晶学
计算化学
物理
热力学
计算机科学
六方晶系
复合材料
有机化学
程序设计语言
出处
期刊:Journal of Atomic and Molecular Physics
日期:2011-01-01
摘要
We have calculated the electronic structure and optical properties of Wurtzite structure AlN under different high pressure with generalized gradient approximation(GGA) in this paper.The total energy,density of state,energy band structure and optical absorption and reflection properties under high pressure are calculated.By comparing the changes of the energy band structure,we obtained AlN phase transition pressure for 16.7 GPa,which is a direct band structure transforming to an indirect band structure.Meanwhile,according to the density of states distribution and energy band structure,we analyzed the optical properties of AlN under high-pressure,the results showed that the absorption spectra moved from low-energy to high-energy.
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