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APS » Journals » Phys. Rev. Lett. » Volume 103 » Issue 18
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Phys. Rev. Lett. 103, 186404 (2009) [4 pages]

Theory of Spin-Conserving Excitation of the N-V- Center in Diamond

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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

Received 23 March 2009; published 27 October 2009

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.

© 2009 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevLett.103.186404
DOI:
10.1103/PhysRevLett.103.186404
PACS:
71.15.Mb, 61.72.Bb, 71.55.Ht
 
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