Volume 19, Issue 2
Dynamics of the Formation of the Nitrogen-Vacancy Center in Diamond

Amihai Silverman ,  Joan Adler and Rafi Kalish

10.4208/cicp.261014.200515a

Commun. Comput. Phys., 19 (2016), pp. 380-392.

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  • Abstract

We present results of simulations of the energetics and dynamics involved in the realization of the NV (nitrogen-vacancy) center in diamond. We use the selfconsistent charge-density functional tight-binding approximation and show that when the nitrogen resides on a single substitutional site, it fails to attract a vacancy, hence no NV center can be formed. However, if it occupies a split interstitial site and two vacancies reside on the second or third neighbor sites, an NV center will form following annealing at temperatures as low as 300◦C and 650◦C, respectively. These results provide guidelines to experimentalists on how to increase the efficiency of NV formation in diamond.

  • History

Published online: 2018-04

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