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...
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| Date: | 2016 |
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| Main Authors: | , , , , |
| Format: | Article |
| Language: | English |
| Published: |
Інститут фізики конденсованих систем НАН України
2016
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| Series: | Condensed Matter Physics |
| Online Access: | https://nasplib.isofts.kiev.ua/handle/123456789/156202 |
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| Journal Title: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Cite this: | 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. |
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Digital Library of Periodicals of National Academy of Sciences of Ukraine| Summary: | 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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