First Principle Calculations for Silver Halides AgBr, AgCl, and AgF

Akram H. Taha

doi:10.14500/aro.10874

Akram H. Taha Department of Physics, Faculty of Science and Health, Koya University, Kurdistan Region - F.R. Iraq http://orcid.org/0000-0002-2667-3567

Keywords: Density functional theory, Generalized gradient approximation, Silver halides, Density of states

Abstract

Density functional theory (DFT) coupled with ) method are carried out to calculate the electronic structures of AgX (X; Br, Cl, and F). The effect of hybridizing between 4d orbital of Ag element and the p orbitals of the X in the valence band plays a very important role in the total density of states configuration. The electronic structure has been studied and all results were compared with the experimental and theoretical values. The importance of this work is that there is insufficient studies of silver halides corresponding the great importance of these compounds. Almost all the results were consistent with the previous studies mentioned here. We found the band gap of AgX to be 2.343 eV, 2.553 eV, and 1.677 eV for AgBr, AgCl, and AgF respectively which are in good agreement with the experimental results.

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Author Biography

Akram H. Taha, Department of Physics, Faculty of Science and Health, Koya University, Kurdistan Region - F.R. Iraq

Akram Hashim Taha is an Assistant Prof. at the Department of Physics, Faculty of Science and Health, Koya University. He got the B.Sc. degree in 1982 from Salahaddin University, the M.Sc. degree in 1992 from Yarmouk University and the Ph.D. degree in 2013 from Baghdad University. His research interests are in solid state physics, material science and computational physics. Dr. Akram is a member of Kurdistan Physical Society.

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