›› 2014, Vol. 23 ›› Issue (7): 77102-077102.doi: 10.1088/1674-1056/23/7/077102

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇    下一篇

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

吴建邦, 程新路, 张红, 熊政伟   

  1. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China
  • 收稿日期:2014-01-01 修回日期:2014-04-02 出版日期:2014-07-15 发布日期:2014-07-15

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

Wu Jian-Bang (吴建邦), Cheng Xin-Lu (程新路), Zhang Hong (张红), Xiong Zheng-Wei (熊政伟)   

  1. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China
  • Received:2014-01-01 Revised:2014-04-02 Online:2014-07-15 Published:2014-07-15
  • Contact: Cheng Xin-Lu E-mail:chengxl@scu.edu.cn
  • About author:71.15.Ap; 71.20.-b; 71.22.+i; 78.66.-w

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摘要： The structural, electronic, and optical properties of rutile-, CaCl2-, 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.

关键词: density functional theory, ZnF2, electronic properties, optical properties

Abstract: The structural, electronic, and optical properties of rutile-, CaCl2-, 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.

Key words: density functional theory, ZnF2, electronic properties, optical properties

中图分类号:  (Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.))

  • 71.15.Ap
71.20.-b (Electron density of states and band structure of crystalline solids) 71.22.+i (Electronic structure of liquid metals and semiconductors and their Alloys) 78.66.-w (Optical properties of specific thin films)