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  • 1.
    Löfgren, Robin
    et al.
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
    Pawar, Ravinder
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
    Öberg, Sven
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
    Larsson, Andreas
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
    Charged dopants in neutral supercells through substitutional donor (acceptor): nitrogen donor charging of the nitrogen-vacancy center in diamond2018In: New Journal of Physics, ISSN 1367-2630, E-ISSN 1367-2630, Vol. 20, article id 023002Article in journal (Refereed)
    Abstract [en]

    Charged defects are traditionally computed by adding (subtracting) electrons for negative (positive) impurities. When using periodic boundary conditions this results in artificially charged supercells that also require a compensating background charge of the opposite sign, which makes slab supercells problematic because of an arbitrary dependence on the vacuum thickness. In this work, we test the method of using neutral supercells through the use of a substitutional electron donor (acceptor) to describe charged systems. We use density functional theory (DFT) to compare the effects of charging the well-studied NV-center in diamond by a substitutional donor nitrogen. We investigate the influence of the donor-N on the NV-center properties as a function of the distance between them, and find that they converge toward those obtained when adding an electron. We analyze the spin density and conclude that the donor-N has a zero magnetic moment, and thus, will not be seen in electron spin resonance. We validate our DFT energies through comparison to GW simulations. Charging the NV-center with a substitutional donor-N enables accurate calculations of slabs, without the ambiguity of using charged supercells. Implantation of donor-N atoms opens up the possibility to engineer NV-centers with the desired charge state for future ICT and sensor applications.

  • 2.
    Löfgren, Robin
    et al.
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
    Pawar, Ravinder
    Luleå University of Technology, Department of Engineering Sciences and Mathematics.
    Öberg, Sven
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
    Larsson, Andreas
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
    Density functional theory calculations on the diamond nitrogen-vacancy center2015Conference paper (Other academic)
  • 3.
    Löfgren, Robin
    et al.
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
    Pawar, Ravinder
    Luleå University of Technology, Department of Engineering Sciences and Mathematics.
    Öberg, Sven
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
    Larsson, Andreas
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
    The bulk conversion depth of the NV-center in diamond: computing a charged defect in a neutral slab2019In: New Journal of Physics, ISSN 1367-2630, E-ISSN 1367-2630, Vol. 21, article id 053037Article in journal (Refereed)
    Abstract [en]

    The negatively charged nitrogen vacancy (NV-) center in diamond has properties that make it a promising candidate for applications such as a qubit in room temperature quantum computing, single-molecule photoluminescence and NMR sensor, and as a single photon source for quantum cryptography. For many of its uses it is desirable to have the NV-center close to the diamond surface. In this work, we use density functional theory simulations to investigate how the distance of the NV- center to a surface, and its orientation, affect its properties, including the zero-phonon-line. We study the three technologically important surfaces terminated with fluorine, oxygen/hydroxyl and nitrogen. Since the NV-center is charged it requires special measures to simulate within a slab-model. We use the recently proposed charging with a substitutional donor in the diamond lattice resulting in a neutral super-cell, which provides very satisfactory results. We have found that the NV-centers properties converge to bulk values already at 5 angstrom depth.

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