Fabrication techniques for nitrogen-vacancy centres in diamond require the creation of Frenkel defects (vacancy-interstitial pairs) the components of which can interact with formed NV centres affecting their photophysical properties. Here we use Density Functional Theory simulations of inter-defect electronic and strain interactions to explore how the NV centre and carbon self-interstitial interact in different configurations. We find that hybridization occurs between the NV centre e-orbitals and the carbon self-interstitial when an interstitial is present on the vacancy side of the NV centre. We propose that this phenomenon may explain the fluorescence blinking of NV centres observed during annealing. This article is part of the Theo Murphy meeting issue 'Diamond for quantum applications'.
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http://dx.doi.org/10.1098/rsta.2023.0174 | DOI Listing |
Philos Trans A Math Phys Eng Sci
January 2024
Department of Materials, University of Oxford, Oxford OX1 3PJ, UK.
Fabrication techniques for nitrogen-vacancy centres in diamond require the creation of Frenkel defects (vacancy-interstitial pairs) the components of which can interact with formed NV centres affecting their photophysical properties. Here we use Density Functional Theory simulations of inter-defect electronic and strain interactions to explore how the NV centre and carbon self-interstitial interact in different configurations. We find that hybridization occurs between the NV centre e-orbitals and the carbon self-interstitial when an interstitial is present on the vacancy side of the NV centre.
View Article and Find Full Text PDFJ Phys Condens Matter
August 2018
Univ. Lille, CNRS, INRA, ENSCL, UMR 8207, UMET, Unité Matériaux et Transformations, F 59 000 Lille, France. Laboratoire commun EDF-CNRS Etude et Modélisation des Microstructures pour le Vieillissement des Matériaux (EM2VM), France.
A static and kinetic study of the interaction between a 19 ½ 〈1 1 1〉 self-interstitial atoms loop and C atoms in body-centred cubic iron is presented in this work. An empirical potential matching the density functional theory calculations is used to study the static properties of the system. The usual kinetic Monte-Carlo (KMC) on-lattice restriction is not valid when the material is highly distorted, especially in the presence of a dislocation loop.
View Article and Find Full Text PDFPhys Chem Chem Phys
August 2016
Dipartimento di Chimica, Università di Torino, via Giuria 5, IT-10125 Torino, Italy.
Quantum-mechanical calculations are performed to investigate the structural, electronic, and infrared (IR) and Raman spectroscopic features of one of the most common radiation-induced defects in diamond: the "dumb-bell" 〈100〉 split self-interstitial. A periodic super-cell approach is used in combination with all-electron basis sets and hybrid functionals of density-functional-theory (DFT), which include a fraction of exact non-local exchange and are known to provide a correct description of the electronic spin localization at the defect, at variance with simpler formulations of the DFT. The effects of both defect concentration and spin state are explicitly addressed.
View Article and Find Full Text PDFNano Lett
January 2015
Central Facility for Electron Microscopy, Group of Electron Microscopy of Materials Science, Ulm University, 89081 Ulm, Germany.
Crystallographic defects play a key role in determining the properties of crystalline materials. The new class of two-dimensional materials, foremost graphene, have enabled atomically resolved studies of defects, such as vacancies,1-4 grain boundaries,(5-7) dislocations,(8,9) and foreign atom substitutions.(10-14) However, atomic resolution imaging of implanted self-interstitials has so far been reported neither in any three-dimensional nor in any two-dimensional material.
View Article and Find Full Text PDFNat Mater
March 2009
Department of Physics, Chemistry and Biology, Linköping University, 58183 Linköping, Sweden.
Generating, manipulating and detecting electron spin polarization and coherence at room temperature is at the heart of future spintronics and spin-based quantum information technology. Spin filtering, which is a key issue for spintronic applications, has been demonstrated by using ferromagnetic metals, diluted magnetic semiconductors, quantum point contacts, quantum dots, carbon nanotubes, multiferroics and so on. This filtering effect was so far restricted to a limited efficiency and primarily at low temperatures or under a magnetic field.
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