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The vacancy-nitrogen-hydrogen complex in diamond: A potential deep centre in chemical vapour deposited material

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


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Following recent experiments leading to the assignment of a trigonal vacancy-nitrogen-hydrogen complex in single-crystal chemical vapour deposited diamond, we have employed first-principles density functional supercell and cluster techniques to examine the structure and properties of such a defect. We find that the trigonal defect where H bonds directly to the nitrogen atom is unstable and instead a planar structure with H bonding to carbon is the ground state. The complex is expected to be thermally stable as well as optically, magnetically and electrically active. We also discuss the dynamic properties of the complex, and tentatively propose a trigonal form of the defect made up from a superposition of the three equivalent C1h configurations.

Publication metadata

Author(s): Goss JP, Briddon PR, Jones R, Sque S

Publication type: Article

Publication status: Published

Journal: Journal of Physics: Condensed Matter

Year: 2003

Volume: 15

Issue: 39

Pages: S2903-S2911

ISSN (print): 0953-8984

ISSN (electronic): 1361-648X

Publisher: Institute of Physics Publishing Ltd.


DOI: 10.1088/0953-8984/15/39/014


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