外电场下GaN的特性研究  

Properties of ground state for GaN under different external electric fields

作　　者：杨敏 吴永刚 徐梅[2] 令狐荣锋 YANG Min;WU Yong-Gang;XU Mei;LINGHU Rong-Feng(School of Physics and Elecuonic Science,Guizhou Normal College,Guiyang 550018,China;School of Physics and Electronic Science,Guizhou Normal University,Guiyang 550001,China)

机构地区：[1]贵州师范学院物理与电子科学学院,贵阳550018 [2]贵州师范大学物理与电子科学学院,贵阳550001

出　　处：《原子与分子物理学报》2018年第3期389-394,共6页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(11364007);贵州省教育厅青年科技人才成长项目(黔教合KY字[2016]214);贵州省教育厅特色重点实验室基金(黔教合KY字(2014)217号);贵州师范学院校级项目(14YB008)

摘　　要：以6-311G(3df,3pd)为基组,采用B3PW91方法优化得到GaN基态分子的几何结构,并探究了电场对GaN分子基态能量、电荷布居数、键长、偶极矩、振动频率、红外光谱强度、HOMO、LUMO能级影响.研究表明:无电场时,谐振频率值为576.2218 cm^(-1),与实验值484.9 cm^(-1)很接近.有电场时,键长、偶极矩、能隙Eg、电荷布居数、红外谱强度、HOMO和LUMO能级随电场的增大而减小;谐振频率和分子总能量随电场的增加而增加.谐振频率和红外谱强度对电场有着明显的依赖关系,这对材料的光学特性研究有提供理论参考.Calculations using density functional theoretical（ B3PW91） method with 6-311 G（ 3df,3 pd） 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 Ga N 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 significant effect on the harmonic frequencies and infrared intensities. These will provide important theoretical reference 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 

分 类 号：O561[理学—原子与分子物理]