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

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 stat...

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Autor principal:	Akram H. Taha
Formato:	article
Lenguaje:	EN
Publicado:	Koya University 2021
Materias:	Density functional theory Generalized gradient approximation Silver halides Density of states Agriculture S Technology T Science Q
Acceso en línea:	https://doaj.org/article/374576a857724fd0b966794944e08240
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spelling	oai:doaj.org-article:374576a857724fd0b966794944e082402021-12-04T02:43:53ZFirst Principle Calculations for Silver Halides AgBr, AgCl, and AgF10.14500/aro.108742410-93552307-549Xhttps://doaj.org/article/374576a857724fd0b966794944e082402021-12-01T00:00:00Zhttp://aro.koyauniversity.org/index.php/aro/article/view/874https://doaj.org/toc/2410-9355https://doaj.org/toc/2307-549X 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. Akram H. TahaKoya UniversityarticleDensity functional theoryGeneralized gradient approximationSilver halidesDensity of statesAgricultureSTechnologyTScienceQENARO-The Scientific Journal of Koya University, Vol 9, Iss 2 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Density functional theory Generalized gradient approximation Silver halides Density of states Agriculture S Technology T Science Q
spellingShingle	Density functional theory Generalized gradient approximation Silver halides Density of states Agriculture S Technology T Science Q Akram H. Taha First Principle Calculations for Silver Halides AgBr, AgCl, and AgF
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.
format	article
author	Akram H. Taha
author_facet	Akram H. Taha
author_sort	Akram H. Taha
title	First Principle Calculations for Silver Halides AgBr, AgCl, and AgF
title_short	First Principle Calculations for Silver Halides AgBr, AgCl, and AgF
title_full	First Principle Calculations for Silver Halides AgBr, AgCl, and AgF
title_fullStr	First Principle Calculations for Silver Halides AgBr, AgCl, and AgF
title_full_unstemmed	First Principle Calculations for Silver Halides AgBr, AgCl, and AgF
title_sort	first principle calculations for silver halides agbr, agcl, and agf
publisher	Koya University
publishDate	2021
url	https://doaj.org/article/374576a857724fd0b966794944e08240
work_keys_str_mv	AT akramhtaha firstprinciplecalculationsforsilverhalidesagbragclandagf
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First Principle Calculations for Silver Halides AgBr, AgCl, and AgF

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