原子与分子物理学报2011，Vol.28Issue(6)：1117-1122,6.DOI:10.3969/j.issn.1000-0364.2011.06.023
Cu2Se电子结构和光学性质的第一性原理计算
First-principles calculation of Cu2Se electronic structure and the optical properties
摘要
Abstract
The geometry structure, band structure, partial density of states, mulliken changes, electron density and the optical properties of Cu2 Se were studied systemically by the density functional theory (DFT) based on first-principles pseudopotential caculation. Cu2Se band structure analysis shows that semi-metal,the valence band mainly composed of Se in the 4p electronic form, under the valence band mainly composed of Cu in the 3d electronic structure,static dielectric constant is 1. 41.refractive index 7. 74,absorption coefficient in the visible range Minimum of 1X105 cm-1 and in the high energy region of the photon absorption decreases to zero,the electron energy loss peak at 26. 84 eV,just the sharp decline in the corresponding position of the reflection coefficient, optical conductivity of the trough occurred in front of the energy range The absorption coefficient and extinction coefficient of peaks and troughs correspond exactly to appear.关键词
电子结构/光学性质/第一性原理Key words
electronic structure/the optical properties/first-principles分类
数理科学引用本文复制引用
包秀丽,冉扬强..Cu2Se电子结构和光学性质的第一性原理计算[J].原子与分子物理学报,2011,28(6):1117-1122,6.基金项目
长江师范学院科研项目(2010C3Jsky022) （2010C3Jsky022）
