First-principles study of structural, electronic and optical properties of ZnF2

• Published in: 中国物理B：英文版 2014-07 (7), p.627-633
• Main Author: Wu Jian-Bang Cheng Xin-Lu Zhang Hong Zheng-Wei
• Format: Article
• Language: English
• Subjects: ZNF2; 光学性质; 密度泛函理论; 平衡晶格常数; 电子能量损失谱; 第一性原理; 能带结构; 计算结果
• ISSN: 1674-1056; 2058-3834
• DOI: 10.1088/1674-1056/23/7/077102

The structural, electronic, and optical properties of rutile-, CaC12-, and PdF2-ZnF2 are calculated by the plane-wave pseudopotential method within the density functional theory. The calculated equilibrium lattice constants are in reasonable agreement with the available experimental and other calculated results. The band structures show that the rutile-, CaCl2-, and PdF2-ZnF2 are all direct band insulator. The band gaps are 3.63, 3.62, and 3.36 eV, respectively. The contribution of the different bands was analyzed by the density of states. The Mulliken population analysis is performed. A mixture of covalent and weak ionic chemical bonding exists in ZnF2. Furthermore, in order to understand the optical properties of ZnF2, the dielectric function, absorption coefficient, refractive index, electronic energy loss spectroscopy, and optical reflectivity are also performed in the energy range from 0 to 30 eV. It is found that the main absorption parts locate in the UV region for ZnF2. This is the first quantitative theoretical prediction of the electronic and optical properties of ZnF2 compound, and it still awaits experimental confirmation.