Many-electron states of nitrogen-vacancy centers in diamond and spin density calculations
Name
Ranjbar-2011-Many-electron states of nitrogen-vacancy centers.pdf
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Author(s)
Ranjbar, Ahmad
Babamoradi, Mohsen
Saani, Mehdi Heidari
Vesaghi, Mohammad Ali
Kawazoe, Yoshiyuki
Esfarjani, Keivan
Date Issued
October 2011
Journal
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
Abstract
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.
MIT Department
Massachusetts Institute of Technology. Department of Mechanical Engineering
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Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.
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DOI of Published Version
https://doi.org/10.1103/PhysRevB.84.165212
