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System-size convergence of point defect properties: The case of the silicon vacancy

✍ Scribed by Corsetti, Fabiano; Mostofi, Arash A.

Book ID
120157991
Publisher
The American Physical Society
Year
2011
Tongue
English
Weight
620 KB
Volume
84
Category
Article
ISSN
1098-0121

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## Abstract Quantum chemical calculations of geometric and electronic structure and vertical transition energies for several low‐lying excited states of the neutral and negatively charged nitrogen‐vacancy point defect in diamond (NV^0^ and NV^βˆ’^) have been performed employing various theoretical me