Abstract
Two charge states of nitrogen-vacancy (NV) defects in diamond are modeled using density functional theory. Vibrational properties and the free formation energies of the defects are calculated, with the implementation of the charge-neutrality condition for NV to determine the chemical potential of the electron as a function of temperature. We find that at temperatures above 600 K the concentration of NV becomes greater than that of the NV.
1 More- Received 10 July 2011
DOI:https://doi.org/10.1103/PhysRevB.85.014102
©2012 American Physical Society