J P Goss et al 2003 J. Phys.: Condens. Matter 15 S2903 doi:10.1088/0953-8984/15/39/014
J P Goss1, P R Briddon1, R Jones2 and S Sque2
Show affiliationsFollowing 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.
61.72.J- Point defects and defect clusters
81.05.Uw Carbon, diamond, graphite
71.15.Mb Density functional theory, local density approximation, gradient and other corrections
Issue 39 (8 October 2003)
Received 30 July 2003
Published 19 September 2003
J P Goss et al 2003 J. Phys.: Condens. Matter 15 S2903
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