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

ARO-THE SCIENTIFIC JOURNAL OF KOYA UNIVERSITY

View Publication Info
 
 
Field Value
 
Title First Principle Calculations for Silver Halides AgBr, AgCl, and AgF
 
Creator Taha, Akram H.
 
Subject Density functional theory
Generalized gradient approximation
Silver halides
Density of states
 
Description 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.    
 
 
Publisher Koya University
 
Date 2021-12-03
 
Type info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
Peer-reviewed article
text
 
Format application/pdf
 
Identifier http://aro.koyauniversity.org/index.php/aro/article/view/874
10.14500/aro.10874
 
Source ARO-THE SCIENTIFIC JOURNAL OF KOYA UNIVERSITY; Vol. 9 No. 2 (2021): Issue Seventeen; 71-75
2307-549X
2410-9355
 
Language eng
 
Relation http://aro.koyauniversity.org/index.php/aro/article/view/874/237
 
Rights Copyright (c) 2021 Akram H. Taha
https://creativecommons.org/licenses/by-nc-sa/4.0
 

Contact Us

The PKP Index is an initiative of the Public Knowledge Project.

For PKP Publishing Services please use the PKP|PS contact form.

For support with PKP software we encourage users to consult our wiki for documentation and search our support forums.

For any other correspondence feel free to contact us using the PKP contact form.

Find Us

Twitter

Copyright © 2015-2018 Simon Fraser University Library