A density functional theory study of nitrogen vacancy center in lonsdaleite
Khaled A Abdelghafar,
Daniel S Choi,
Khalid Askar
Abstract:Lonsdaleite is a carbon allotrope and metastable form of diamond that demonstrates superior mechanical properties over cubic diamond. Here, we report the results of density functional theory (DFT) and molecular dynamics (MD) study of neutral and negative nitrogen vacancy center in lonsdaleite. Interestingly, neutral (NV0) and negative (NV-1) nitrogen-vacancy center in lonsdaleite display a remarkable splitting in the two degenerate ex and ey excited states nearly around ~ 0.5 eV for NV0 and 0.2 eV for NV-1. Th… Show more
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