Many-electron states of nitrogen-vacancy centers in diamond and spin density calculations

Ahmad Ranjbar, Mohsen Babamoradi, Mehdi Heidari Saani, Mohammad Ali Vesaghi, Keivan Esfarjani, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-review

27 Citations (Scopus)


Using a generalized Hubbard Hamiltonian, many-electron calculations of energy levels and corresponding wave functions of negatively charged and neutral nitrogen-vacancy centers in diamond were reported. The energies, orbital, and spin symmetries of the ground and excited states are in good quantitative agreement with available optical and electron paramagnetic resonance measurements. The many-electron wave functions were employed to predict the spin density on the N and C atoms in the ground and excited states. The present model explains the recent, experimentally observed definite nonzero spin density on N atom for the 4A2 excited state of the neutral charge state of NV (NV0) based on the multiple electronic configuration of the corresponding many-electron wave function.

Original languageEnglish
Article number165212
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number16
Publication statusPublished - 2011 Oct 25


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