TY - JOUR
T1 - Many-electron states of the N2 and N3 color centers in diamond
T2 - A first- principles and many-body study
AU - Babamoradi, Mohsen
AU - Asgari, Sussan
AU - Ranjbar, Ahmad
AU - Belosludov, Rodion V.
AU - Yunoki, Seiji
N1 - Funding Information:
A.R. and R.V.B. would like to express their sincere thanks to the crew in the Center for Computational Materials Science of the Institute for Materials Research, Tohoku University, for their continuous support of the SR16000 supercomputing facilities. A.R. and S.Y. also used partly the RIKEN supercomputer system (HOKUSAI Great Wave) for this study. R.V.B. is also grateful for the support of E-IMR center at the Institute for Materials Research, Tohoku University, Sendai.
Publisher Copyright:
© 2016 Elsevier B.V.
PY - 2017/1/15
Y1 - 2017/1/15
N2 - A new model is applied to calculate the many-body properties of the neutral N3 color center in diamond. This model is based on the first-principles density functional theory (DFT) and cluster method, which is combined with the generalized Hubbard model. In contrast to the previous models for N3 centers, our model does not require the configuration interaction (CI) and molecular orbital (MO) techniques. The N3 defect in diamond is simulated with an empty site next to three substitutional nitrogen atoms in the center of a hydrogen-terminated diamond cluster. The method is shown to be highly accurate for describing the symmetries and spin properties of the ground state and the first dipole-allowed excited state for the N3 center. We obtain the transition energy as 412 nm for the first dipole-allowed transition, which is in good agreement with the corresponding experimental value as 415 nm. We assigned the dipole-allowed transition between the first and second excited states as the N2 optical peak, and evaluated the N2 optical peak to be 463 nm, which is close to the experimental value as 478 nm.
AB - A new model is applied to calculate the many-body properties of the neutral N3 color center in diamond. This model is based on the first-principles density functional theory (DFT) and cluster method, which is combined with the generalized Hubbard model. In contrast to the previous models for N3 centers, our model does not require the configuration interaction (CI) and molecular orbital (MO) techniques. The N3 defect in diamond is simulated with an empty site next to three substitutional nitrogen atoms in the center of a hydrogen-terminated diamond cluster. The method is shown to be highly accurate for describing the symmetries and spin properties of the ground state and the first dipole-allowed excited state for the N3 center. We obtain the transition energy as 412 nm for the first dipole-allowed transition, which is in good agreement with the corresponding experimental value as 415 nm. We assigned the dipole-allowed transition between the first and second excited states as the N2 optical peak, and evaluated the N2 optical peak to be 463 nm, which is close to the experimental value as 478 nm.
KW - Diamond
KW - Many-body effects
KW - N3 defect
KW - Optical transition
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U2 - 10.1016/j.physb.2016.10.021
DO - 10.1016/j.physb.2016.10.021
M3 - Article
AN - SCOPUS:84993990221
SN - 0921-4526
VL - 505
SP - 17
EP - 21
JO - Physica B: Condensed Matter
JF - Physica B: Condensed Matter
ER -