Theory of Spin-Conserving Excitation of the NV Center in Diamond

Adam Gali, Erik Janzén, Péter Deák, Georg Kresse, and Efthimios Kaxiras
Phys. Rev. Lett. 103, 186404 – Published 27 October 2009

Abstract

The negatively charged nitrogen-vacancy defect in diamond is an important atomic-scale structure that can be used as a qubit in quantum computing and as a marker in biomedical applications. Its usefulness relies on the ability to optically excite electrons between well-defined gap states, which requires a clear and detailed understanding of the relevant states and excitation processes. Here we show that by using hybrid density-functional-theory calculations in a large supercell we can reproduce the zero-phonon line and the Stokes and anti-Stokes shifts, yielding a complete picture of the spin-conserving excitation of this defect.

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  • Received 23 March 2009

DOI:https://doi.org/10.1103/PhysRevLett.103.186404

©2009 American Physical Society

Authors & Affiliations

Adam Gali1,2, Erik Janzén3, Péter Deák4, Georg Kresse5, and Efthimios Kaxiras2

  • 1Department of Atomic Physics, Budapest University of Technology and Economics, Budafoki út 8., H-1111, Budapest, Hungary
  • 2Department of Physics and School of Engineering and Applied Sciences, Harvard University, Cambridge, Massachusetts 02138, USA
  • 3Department of Physics, Chemistry and Biology, Linköping University, S-581 83 Linköping, Sweden
  • 4Bremen Center for Computational Materials Science, Universität Bremen, Am Fallturm 1, 28359 Bremen, Germany
  • 5Institut für Materialphysik, Universität Wien, Sensengasse 8/12, 1090 Wien, Austria

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Issue

Vol. 103, Iss. 18 — 30 October 2009

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