Many-electron states of nitrogen-vacancy centers in diamond and spin density calculations
Author(s)
Ranjbar, Ahmad; Babamoradi, Mohsen; Saani, Mehdi Heidari; Vesaghi, Mohammad Ali; Kawazoe, Yoshiyuki; Esfarjani, Keivan; ... Show more Show less
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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 [superscript 4]A[subscript 2] excited state of the neutral charge state of NV (NV[superscript 0]) based on the multiple electronic configuration of the corresponding many-electron wave function.
Date issued
2011-10Department
Massachusetts Institute of Technology. Department of Mechanical EngineeringJournal
Physical Review B
Publisher
American Physical Society (APS)
Citation
Ranjbar, Ahmad et al. “Many-electron States of Nitrogen-vacancy Centers in Diamond and Spin Density Calculations.” Physical Review B 84.16 (2011): n. pag. Web. 2 Mar. 2012. © 2011 American Physical Society
Version: Final published version
ISSN
1098-0121
1550-235X