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...
| Main Authors: | , , |
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| Format: | Other |
| Language: | English |
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Computational Condensed Matter
2022
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| Online Access: | https://repository.ugm.ac.id/284324/1/Vibrational%20effect%20on%20vacansy.pdf |
| _version_ | 1826050783842402304 |
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| author | Fatomi, Zohan Syah Nugraheni, Ari Dwi Sholihun, Sholihun |
| author_facet | Fatomi, Zohan Syah Nugraheni, Ari Dwi Sholihun, Sholihun |
| author_sort | Fatomi, Zohan Syah |
| collection | UGM |
| description | 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. The vibrational contribution
is considered in the calculation of vacancy concentration. The calculated formation energy is 6.76 eV with
the symmetry of D2 |
| first_indexed | 2024-03-14T00:10:01Z |
| format | Other |
| id | oai:generic.eprints.org:284324 |
| institution | Universiti Gadjah Mada |
| language | English |
| last_indexed | 2024-03-14T00:10:01Z |
| publishDate | 2022 |
| publisher | Computational Condensed Matter |
| record_format | dspace |
| spelling | oai:generic.eprints.org:2843242023-12-12T00:34:23Z https://repository.ugm.ac.id/284324/ Vibrational effect on vacancy concentration in diamond: The density-functional-theory calculation Fatomi, Zohan Syah Nugraheni, Ari Dwi Sholihun, Sholihun Condensed Matter Physics 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. The vibrational contribution is considered in the calculation of vacancy concentration. The calculated formation energy is 6.76 eV with the symmetry of D2 Computational Condensed Matter 2022 Other NonPeerReviewed application/pdf en https://repository.ugm.ac.id/284324/1/Vibrational%20effect%20on%20vacansy.pdf Fatomi, Zohan Syah and Nugraheni, Ari Dwi and Sholihun, Sholihun (2022) Vibrational effect on vacancy concentration in diamond: The density-functional-theory calculation. Computational Condensed Matter. https://www.sciencedirect.com/science/article/pii/S2352214322000612 10.1016/j.cocom.2022.e00708 |
| spellingShingle | Condensed Matter Physics Fatomi, Zohan Syah Nugraheni, Ari Dwi Sholihun, Sholihun Vibrational effect on vacancy concentration in diamond: The density-functional-theory calculation |
| title | Vibrational effect on vacancy concentration in diamond: The
density-functional-theory calculation |
| title_full | Vibrational effect on vacancy concentration in diamond: The
density-functional-theory calculation |
| title_fullStr | Vibrational effect on vacancy concentration in diamond: The
density-functional-theory calculation |
| title_full_unstemmed | Vibrational effect on vacancy concentration in diamond: The
density-functional-theory calculation |
| title_short | Vibrational effect on vacancy concentration in diamond: The
density-functional-theory calculation |
| title_sort | vibrational effect on vacancy concentration in diamond the density functional theory calculation |
| topic | Condensed Matter Physics |
| url | https://repository.ugm.ac.id/284324/1/Vibrational%20effect%20on%20vacansy.pdf |
| work_keys_str_mv | AT fatomizohansyah vibrationaleffectonvacancyconcentrationindiamondthedensityfunctionaltheorycalculation AT nugraheniaridwi vibrationaleffectonvacancyconcentrationindiamondthedensityfunctionaltheorycalculation AT sholihunsholihun vibrationaleffectonvacancyconcentrationindiamondthedensityfunctionaltheorycalculation |