Journal
PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE
Volume 209, Issue 9, Pages 1765-1768Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/pssa.201200050
Keywords
diamond; density functional theory; diffusion barrier; nitrogen vacancies
Funding
- EU project DIAMANT-Diamond based atomic nanotechnologies (FP7) [270197]
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Besides their importance for quantum information processing, NV defects are crucial agents for the diffusion and aggregation of nitrogen in diamond. In the absence of transition metals, it is thought that the first stage of nitrogen aggregation, where close neighbour nitrogen pairs are formed, is mediated by NV defects. Here we use density functional theory to explore the barriers to NV diffusion. We conclude that the barrier is around 5?eV when there is a ready source of vacancies and that this barrier is weakly dependent on pressure.
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