原子与分子物理学报2018，Vol.35Issue(3)：389-394,6.DOI:10.3969/j.issn.1000-0364.2018.03.005
外电场下GaN的特性研究
Properties of ground state for GaN under different external electric fields
摘要
Abstract
Calculations using density functional theoretical(B3PW91)method with 6－311G(3df,3pd)basis sets were performed on the total energies,equilibrium structures,dipole moments,atomic charge distributions,infrared intensities,harmonic frequencies,highest occupied molecular orbital(HOMO)energy levels,lowest unoccupied molecular orbital(LUMO)energy levels,and energy gaps of the ground state GaN molecules under different intense electric fields.The results show that the harmonic frequency(f＝576.2218 cm－1)is close to experiment with data(f＝484.9 cm－1).With the increase of the external field,the bond length,electric dipole moment,atomic charge distribution,energy gap,infrared intensities,HOMO and LUMO energy are proved to decrease.But harmonic frequencies and total energy are proved to increase.The external electric field has a sig-nificant effect on the harmonic frequencies and infrared intensities.These will provide important theoretical refer-ence for the studies of optic properties with materials.关键词
GaN/密度泛函理论/外电场/光谱特性Key words
GaN/Density functional theoretical/External electric fields/Spectral properties分类
数理科学引用本文复制引用
杨敏,吴永刚,徐梅,令狐荣锋..外电场下GaN的特性研究[J].原子与分子物理学报,2018,35(3):389-394,6.基金项目
国家自然科学基金(11364007) （11364007）
贵州省教育厅青年科技人才成长项目(黔教合KY字[2016]214) （黔教合KY字[2016]214）
贵州师范学院校级项目(14YB008) （14YB008）
贵州省教育厅特色重点实验室基金(黔教合KY字(2014)217号) （黔教合KY字(2014）
