TY - JOUR T1 - Dynamics of the Formation of the Nitrogen-Vacancy Center in Diamond JO - Communications in Computational Physics VL - 2 SP - 380 EP - 392 PY - 2018 DA - 2018/04 SN - 19 DO - http://doi.org/10.4208/cicp.261014.200515a UR - https://global-sci.org/intro/article_detail/cicp/11093.html KW - AB -

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 self-consistent 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 $300℃$ and $650℃$, respectively. These results provide guidelines to experimentalists on how to increase the efficiency of NV formation in diamond.