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

doi:10.1088/1674-1056/23/7/077102

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.

Keywords: density functional theory ZnF₂ electronic properties optical properties

Received: 01 January 2014
Revised: 02 April 2014
Accepted manuscript online:

PACS:	71.15.Ap	(Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.))
	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)

Corresponding Authors: Cheng Xin-Lu
E-mail: chengxl@scu.edu.cn

About author: 71.15.Ap; 71.20.-b; 71.22.+i; 78.66.-w

Cite this article:

Wu Jian-Bang (吴建邦), Cheng Xin-Lu (程新路), Zhang Hong (张红), Xiong Zheng-Wei (熊政伟) First-principles study of structural, electronic and optical properties of ZnF₂ 2014 Chin. Phys. B 23 077102

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