首页 | 本学科首页   官方微博 | 高级检索  
     检索      

黑索金电子结构和光学性质的第一性原理研究
引用本文:程和平,但加坤,黄智蒙,彭辉,陈光华.黑索金电子结构和光学性质的第一性原理研究[J].物理学报,2013,62(16):163102-163102.
作者姓名:程和平  但加坤  黄智蒙  彭辉  陈光华
作者单位:1. 中国工程物理研究院流体物理研究所, 绵阳 621900;2. 黄山学院机电与信息工程学院应用物理研究所, 黄山 245041;3. 北京理工大学, 爆炸科学技术国家重点实验室, 北京 100081
基金项目:国家自然科学基金,中国工程物理研究院流体物理所发展基金(批准号:SFZ20110304;SFZ20110402)资助的课题.*Project supported by the National Natural Science Foundation of China,the Development Foundation of Institute of Fluid Physics
摘    要:利用基于密度泛函理论的第一性原理方法对黑索金晶体的电子结构和光学性质进行了计算. 结果表明: 黑索金是能隙值为3.43 eV的绝缘体, 价带主要由C, N和O的2s与2p态构成, 而导带主要由N-2p和O-2p态构成; 静态介电函数ε1(0)=1.38, 介电常数的虚部有5个峰值, 其中最大峰值在光子能量4.59 eV处, 并对造成这些峰值的可能的电子跃迁做了详细分析. 利用能带结构和态密度分析了黑索金的光反射系数、吸收系数及能量损失函数等光学性质, 发现黑索金是对光吸收、反射及能量损失不敏感的材料. 关键词: 黑索金 第一性原理 电子结构 光学性质

关 键 词:黑索金  第一性原理  电子结构  光学性质
收稿时间:2013-03-20

First-principles study on the electronic structure and optical properties of RDX*
Cheng He-Ping , Dan Jia-Kun , Huang Zhi-Meng , Peng Hui , Chen Guang-Hua.First-principles study on the electronic structure and optical properties of RDX*[J].Acta Physica Sinica,2013,62(16):163102-163102.
Authors:Cheng He-Ping  Dan Jia-Kun  Huang Zhi-Meng  Peng Hui  Chen Guang-Hua
Abstract:Electronic structure and optical properties of RDX are calculated by the first-principle density function theory pseudopotential method. The calculated results show that RDX is an insulator with a band gap of 3.43 eV, that the valence band of RDX is mainly composed of C-2s, C-2p, N-2s, N-2p and O-2s, O-2p, and that the conduction bands are mainly composed of N-2p and O-2p. The static dielectric function ε1(0) is 1.38, the imaginary part of dielectric function has five peaks and the largest peak is at the position corresponding to 4.6 eV of photon energy. The electronic direct transitions for these peaks are analyzed in detail. The absorption, reflectivity and loss function of RDX are analyzed in terms of calculated band structure and density of states. The results indicate that the RDX is not sensitive to the optical absorption nor to reflectivity nor to energy loss.
Keywords: RDX first-principles electronic structure optical properties
Keywords:RDX  first-principles  electronic structure  optical properties
本文献已被 万方数据 等数据库收录!
点击此处可从《物理学报》浏览原始摘要信息
点击此处可从《物理学报》下载免费的PDF全文
设为首页 | 免责声明 | 关于勤云 | 加入收藏

Copyright©北京勤云科技发展有限公司  京ICP备09084417号