Density functional theory study of substitutional oxygen in diamond
A few studies have been recently presented for the existence of oxygen in diamond, for example, the N3 EPR centres have been theoretically and experimentally assigned the model made up from complex of substitutional nitrogen and substitutional oxygen as nearest neighbours. We present ab initio cal...
Збережено в:
| Дата: | 2016 |
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| Автори: | , , , , |
| Формат: | Стаття |
| Мова: | English |
| Опубліковано: |
Інститут фізики конденсованих систем НАН України
2016
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| Назва видання: | Condensed Matter Physics |
| Онлайн доступ: | https://nasplib.isofts.kiev.ua/handle/123456789/156202 |
| Теги: |
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| Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Цитувати: | Density functional theory study of substitutional oxygen in diamond / K.M. Etmimi, P.R. Briddon, A.M. Abutruma, A. Sghayer, S.S. Farhat // Condensed Matter Physics. — 2016. — Т. 19, № 3. — С. 33301: 1–7. — Бібліогр.: 32 назв. — англ. |
Репозитарії
Digital Library of Periodicals of National Academy of Sciences of Ukraine| Резюме: | A few studies have been recently presented for the existence of oxygen in diamond, for example, the N3 EPR
centres have been theoretically and experimentally assigned the model made up from complex of substitutional
nitrogen and substitutional oxygen as nearest neighbours. We present ab initio calculations of substitutional
oxygen in diamond in terms of stability, electronic structures, geometry and hyperfine interaction and show
that substitutional oxygen with C₂v , S = 1 is the ground state configuration. We find that oxygen produces
either a donor or acceptor level depending on the position of the Fermi level. |
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