Journal article
Ab initio thermodynamics calculation of the relative concentration of NV - and NV0 defects in diamond
BT Webber, MC Per, DW Drumm, LCL Hollenberg, SP Russo
Physical Review B Condensed Matter and Materials Physics | AMER PHYSICAL SOC | Published : 2012
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 NV0. © 2012 American Physical Society.
Grants
Funding Acknowledgements
The authors would like to acknowledge the support of the Australian Research Council (ARC) and the National Computational Infrastructure National Facility (NCI-NF) in this work.