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 |