Comment on "Electronic structure of the N-V center in diamond: Theory"

JP Goss, R Jones, PR Briddon, G Davies, AT Collins, A Mainwood, JA van Wyk, JM Baker, ME Newton, AM Stoneham and SC Lawson
Physical Review B

It is argued that the model advanced by Lenef and Rand [Physical Review B 53, 13441 (1996)] for the nitrogen-vacancy center in diamond, exhibiting the 1.945 eV luminescence is incorrect. Lenef and Rand argue that the electronic ground state consists of two electrons occupying a1 states localized on N and C, respectively, and are decoupled from the other three electrons occupying gap states. This model is inconsistent with experiments and other theoretical works. The existence of a Jahn-Teller state 46 cm−1 above the excited state of the defect is also in conflict with previous experiments.

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