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 state...
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| Format: | Article |
| Language: | English |
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Koya University
2021-12-01
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| Series: | ARO-The Scientific Journal of Koya University |
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| Online Access: | http://aro.koyauniversity.org/index.php/aro/article/view/874 |
| _version_ | 1797764709524439040 |
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| author | Akram H. Taha |
| author_facet | Akram H. Taha |
| author_sort | Akram H. Taha |
| collection | DOAJ |
| 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. |
| first_indexed | 2024-03-12T19:59:40Z |
| format | Article |
| id | doaj.art-374576a857724fd0b966794944e08240 |
| institution | Directory Open Access Journal |
| issn | 2410-9355 2307-549X |
| language | English |
| last_indexed | 2024-03-12T19:59:40Z |
| publishDate | 2021-12-01 |
| publisher | Koya University |
| record_format | Article |
| series | ARO-The Scientific Journal of Koya University |
| spelling | doaj.art-374576a857724fd0b966794944e082402023-08-02T02:31:17ZengKoya UniversityARO-The Scientific Journal of Koya University2410-93552307-549X2021-12-019210.14500/aro.10874First Principle Calculations for Silver Halides AgBr, AgCl, and AgFAkram H. Taha0Department of Physics, Faculty of Science and Health, Koya University, Kurdistan Region - F.R. IraqDensity 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.http://aro.koyauniversity.org/index.php/aro/article/view/874Density functional theoryGeneralized gradient approximationSilver halidesDensity of states |
| spellingShingle | Akram H. Taha First Principle Calculations for Silver Halides AgBr, AgCl, and AgF ARO-The Scientific Journal of Koya University Density functional theory Generalized gradient approximation Silver halides Density of states |
| title | 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_short | First Principle Calculations for Silver Halides AgBr, AgCl, and AgF |
| title_sort | first principle calculations for silver halides agbr agcl and agf |
| topic | Density functional theory Generalized gradient approximation Silver halides Density of states |
| url | http://aro.koyauniversity.org/index.php/aro/article/view/874 |
| work_keys_str_mv | AT akramhtaha firstprinciplecalculationsforsilverhalidesagbragclandagf |