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

Webber, B, Per, M, Drumm, D, Hollenberg, L and Russo, S 2012, 'Ab initio thermodynamics calculation of the relative concentration of NV - and NV0 defects in diamond', Physical Review B - Condensed Matter and Materials Physics, vol. 85, no. 1, pp. 1-7.


Document type: Journal Article
Collection: Journal Articles

Title Ab initio thermodynamics calculation of the relative concentration of NV - and NV0 defects in diamond
Author(s) Webber, B
Per, M
Drumm, D
Hollenberg, L
Russo, S
Year 2012
Journal name Physical Review B - Condensed Matter and Materials Physics
Volume number 85
Issue number 1
Start page 1
End page 7
Total pages 7
Publisher American Physical Society
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.
Subject Condensed Matter Modelling and Density Functional Theory
DOI - identifier 10.1103/PhysRevB.85.014102
Copyright notice © 2012 American Physical Society
ISSN 1098-0121
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