Vibrational effect on vacancy concentration in diamond: The density-functional-theory calculation
The vacancy concentration of the C-vacancy in diamond has been calculated using the density functional theory (DFT). Supercells containing up to 512 atomic sites are used to model the vacancy system. We calculate the formation energy, phonon density of states (Ph-DOS), and vacancy concentration. T...
| Autores principales: | , , |
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| Formato: | Other |
| Lenguaje: | English |
| Publicado: |
Computational Condensed Matter
2022
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| Materias: | |
| Acceso en línea: | https://repository.ugm.ac.id/284324/1/Vibrational%20effect%20on%20vacansy.pdf |