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Abstract
Structural stability of defect complexes composed of several Ni atoms and C vacancies in diamond are studied by first-principles calculations. Results show that Ni atoms prefer accumulating with C vacancies, forming Ni-Ni complex defects, rather than to be isolated as separated point defects. Focusing on complex defects consisting of one or two Ni, the electronic structures associated with the defects near the band gap are analyzed, and their optical properties including zero-phonon line energies are discussed by comparing with experimental results.
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