First-principles study of the energy and spin structure of excited states of NV$^{- }$center in diamond and its corresponding Hubbard model parameters

ORAL

Abstract

A negatively charged nitrogen-vacancy pair defect (NV) in diamond is one of the promising candidates to embody a qubit for quantum computation in solid states. It is an individually addressable quantum system that may be initialized, manipulated, and measured with high fidelity at room temperature due to a long coherence time of the spin in the ground states and long-life time of the excited states. The knowledge of the electronic and spin structures of the NV center in the ground as well as excited state is crucial in understanding them. Here, we evaluate the energies and spin structures of its excited states employing the first-principles GW-BSE methods. We further obtain the Hubbard model parameters for this defect system by comparing the excited-state energies from our ab-initio GW-BSE calculation with those from the model Hamiltonian. This work was supported by NSF Grant No. DMR10-1006184, the U.S. DOE under Contract No. DE-AC02-05CH11231. Computational resources have been provided by DOE at LBNL's NERSC facility.

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Authors

  • Sangkook Choi

    University of California, Berkeley and Lawrence Berkeley National Laboratory

  • Manish Jain

    University of California, Berkeley and Lawrence Berkeley National Laboratory, University of California at Berkeley and Lawrence Berkeley National Lab, University of California at Berkeley and Lawrence Berkeley National Laboratory

  • Steven G. Louie

    University of California, Berkeley and Lawrence Berkeley National Laboratory, Department of Physics, University of California at Berkeley, and Materials Sciences Division, Lawrence Berkeley National Lab, UC Berkeley, Department of Physics, U. C. Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory, University of California at Berkeley and Lawrence Berkeley National Laboratory, University of California-Berkeley and Lawrence Berkeley National Lab, Department of Physics, University of California at Berkeley, Phys Dept. UC Berkeley, Department of Physics, University of California, Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, University of California at Berkeley and Lawrence Berkeley National Lab