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

Amihai Silverman, Joan Adler & Rafi Kalish

DOI: 10.4208/cicp.261014.200515a

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

Published online: 2018-04

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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 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.

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@Article{CiCP-19-380, author = {Amihai Silverman, Joan Adler and Rafi Kalish}, title = {Dynamics of the Formation of the Nitrogen-Vacancy Center in Diamond}, journal = {Communications in Computational Physics}, year = {2018}, volume = {19}, number = {2}, pages = {380--392}, 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 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.

}, issn = {1991-7120}, doi = {https://doi.org/10.4208/cicp.261014.200515a}, url = {http://global-sci.org/intro/article_detail/cicp/11093.html} }
TY - JOUR T1 - Dynamics of the Formation of the Nitrogen-Vacancy Center in Diamond AU - Amihai Silverman, Joan Adler & Rafi Kalish 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.

Amihai Silverman, Joan Adler and Rafi Kalish. (2018). Dynamics of the Formation of the Nitrogen-Vacancy Center in Diamond. Communications in Computational Physics. 19 (2). 380-392. doi:10.4208/cicp.261014.200515a
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