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Density functional simulations of noble-gas impurities in diamond

Lookup NU author(s): Professor Jon Goss, Richard Eyre, Professor Patrick Briddon


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Noble-gas species are important impurities in the geological analysis of natural diamond and are also used in ion implantation on the basis of chemical inertness. We present the results of density functional simulations of noble-gas atoms in diamond. We show that interstitial species are relatively mobile under geological conditions but require annealing above ~700 K for laboratory-based experiments. In addition, with the exception of interstitial helium and neon, the noble-gas atoms are able to react chemically with the diamond due to the compact diamond lattice. This is of particular significance in terms of ion implanted material where noble-gas species trapped in lattice vacancies are electrically active and stable to high temperatures.

Publication metadata

Author(s): Goss JP, Eyre RJ, Briddon PR, Mainwood A

Publication type: Article

Publication status: Published

Journal: Physical Review B

Year: 2009

Volume: 80

Issue: 8

ISSN (print): 1098-0121

ISSN (electronic): 1550-235X

Publisher: American Physical Society


DOI: 10.1103/PhysRevB.80.085204

Notes: Article no. 085204 7 pages


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