Ab initio thermodynamics calculation of the relative concentration of NV and NV0 defects in diamond

B. T. Webber, M. C. Per, D. W. Drumm, L. C. L. Hollenberg, and S. P. Russo
Phys. Rev. B 85, 014102 – Published 5 January 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.

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  • Received 10 July 2011

DOI:https://doi.org/10.1103/PhysRevB.85.014102

©2012 American Physical Society

Authors & Affiliations

B. T. Webber1, M. C. Per1, D. W. Drumm2, L. C. L. Hollenberg2, and S. P. Russo1

  • 1Applied Physics, School of Applied Sciences, RMIT University, Melbourne, Victoria 3001, Australia
  • 2School of Physics, University of Melbourne, Parkville, Victoria 3010, Australia

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Vol. 85, Iss. 1 — 1 January 2012

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