Journal
PHYSICAL REVIEW LETTERS
Volume 103, Issue 18, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.103.186404
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Funding
- Hungarian OTKA [K-67886]
- Hungarian Academy of Sciences
- Swedish National Supercomputer Center [SNIC001-08-175]
- HLRN supercomputer center [HBC001]
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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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