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

Taha, Akram H. (2021) First Principle Calculations for Silver Halides AgBr, AgCl, and AgF. ARO-THE SCIENTIFIC JOURNAL OF KOYA UNIVERSITY, 9 (2). pp. 71-75. ISSN 2410-9355

Text (Research Artical) ARO.10874-Vol9.No2.2021.ISSUE16-PP 71-75.pdf - Published Version Available under License Creative Commons Attribution Non-commercial Share Alike. Download (784kB)

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.

Item Type:	Article
Uncontrolled Keywords:	Density functional theory, Generalized gradient approximation, Silver halides, Density of states
Subjects:	Q Science > QC Physics
Divisions:	ARO-The Scientific Journal of Koya University > VOL 9, NO 2 (2021)
Depositing User:	Dr Salah Ismaeel Yahya
Date Deposited:	29 Mar 2022 06:26
Last Modified:	29 Mar 2022 06:26
URI:	http://eprints.koyauniversity.org/id/eprint/294

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