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Nitrogen-pair paramagnetic defects in diamond: A density functional study

Lookup NU author(s): KHALED Etmimi, Mariam Ahmed, Professor Patrick Briddon, Dr Jon Goss, Abdusalam Gsiea

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Abstract

The N1, W7, M2, N4, M3, and NOC1-4 electron-paramagnetic-resonance centers in diamond have been assigned to pairs of nitrogen donors separated by different numbers of intervening host sites, both in ionized, S=1/2, and neutral S=1 forms. Using density functional techniques, we confirm these models, but in order to do so for the N4 center we show that it is essential that extremely low energy reorientation takes place. We also show that charge exchange and chemical rebonding effects provide an explanation for the distinct forms of S=1, neutral configurations observed. © 2009 The American Physical Society.


Publication metadata

Author(s): Etmimi K, Ahmed M, Briddon P, Goss J, Gsiea A

Publication type: Article

Publication status: Published

Journal: Physical Review B

Year: 2009

Volume: 79

Issue: 20

ISSN (print): 1098-0121

ISSN (electronic): 1550-235X

Publisher: American Physical Society

URL: http://dx.doi.org/10.1103/PhysRevB.79.205207

DOI: 10.1103/PhysRevB.79.205207

Notes: Article no. 205207 11 pages


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