TY - JOUR
T1 - Many-electron states of nitrogen-vacancy centers in diamond and spin density calculations
AU - Ranjbar, Ahmad
AU - Babamoradi, Mohsen
AU - Heidari Saani, Mehdi
AU - Vesaghi, Mohammad Ali
AU - Esfarjani, Keivan
AU - Kawazoe, Yoshiyuki
PY - 2011/10/25
Y1 - 2011/10/25
N2 - 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.
AB - 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.
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U2 - 10.1103/PhysRevB.84.165212
DO - 10.1103/PhysRevB.84.165212
M3 - Article
AN - SCOPUS:80455167881
VL - 84
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
SN - 0163-1829
IS - 16
M1 - 165212
ER -