原子与分子物理学报2011，Vol.28Issue(6)：1123-1129,7.DOI:10.3969/j.issn.1000-0364.2011.06.024
高压下AlN的电子结构和光学性质
Electronic structure and optical properties of AlN under high pressure
摘要
Abstract
We have calculated the electronic structure and optical properties of Wurtzite structure A1N 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 A1N 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 A1N under high-pressure, the results showed that the absorption spectra moved from low-energy to high-energy.关键词
密度泛函理论/六方纤锌矿结构AlN/电子结构/光学性质Key words
Density function theory/wurtzite structure A1N/electronic structure/optical properties分类
化学化工引用本文复制引用
李泽涛,党随虎,李春霞..高压下AlN的电子结构和光学性质[J].原子与分子物理学报,2011,28(6):1123-1129,7.基金项目
重庆市教委科技项目(KJ091312) （KJ091312）
