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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| Formato: | article |
| Lenguaje: | EN |
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Koya University
2021
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| Acceso en línea: | https://doaj.org/article/374576a857724fd0b966794944e08240 |
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