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HL: Fachverband Halbleiterphysik
HL 18: Carbon: Diamond, nanotubes and Buckyballs
HL 18.1: Talk
Monday, March 31, 2014, 15:00–15:15, POT 112
Calculation of the optical properties of the nitrogen-vacancy center in diamond using a configuration interaction approach — •Denis Antonov1,2, Gabriel Bester2, and Jörg Wrachtrup1 — 13. Physikalisches Institut, Universität Stuttgart, Pfaffenwaldring 57, 70569 Stuttgart, Germany — 2Max-Planck-Institut für Festkörperforschung, Heisenbergstr. 1, 70569 Stuttgart, Germany
We present calculations of the optical properties of nitrogen-vacancy (NV) centers in diamond. In particular, the negatively charged NV− center is emerging as a promising candidate in the fields of quantum information, quantum processing and high resolution magnetometry. These applications require a precise prediction, and understanding, of the optical properties of NV− centers including their many-body multiplet structure. We utilize a new approach, the atomic effective pseudopotential (AEP) method, which is based on the local density approximation (LDA) and an empirical correction to the quasiparticle band structure, to accurately model the NV− center in diamond. Starting from the AEP wave functions, we calculate the many body effects using a configuration interaction approach that we adapt to the treatment of defects. We will highlight the effect of screening in the calculation of the Coulomb and exchange integrals. Our results of the optical spectrum of the isolated NV− system, calculated on large supercells, show very good agreement with previous experimental reports, including an accurate reproduction of the experimental zero phonon line.