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New Journal of Physics
Article . 2019 . Peer-reviewed
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New Journal of Physics
Article
License: CC BY
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New Journal of Physics
Article . 2019
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The bulk conversion depth of the NV-center in diamond: computing a charged defect in a neutral slab

Authors: Robin Löfgren; Ravinder Pawar; Sven Öberg; J Andreas Larsson;

The bulk conversion depth of the NV-center in diamond: computing a charged defect in a neutral slab

Abstract

Abstract 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 Å depth.

Related Organizations
Keywords

spin density, electron donor nitrogen, Science, Physics, QC1-999, diamond NV-center, charged defects in neutral slabs, Q, bulk conversion depth, zero-phonon line

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
15
Top 10%
Average
Top 10%
gold