Ab initio supercell calculations on nitrogen-vacancy center in diamond: Electronic structure and hyperfine tensors

By Á. Gali, M. Fyta, Efthimios Kaxiras. 2008

277 citations recorded by the source corpus.

The nitrogen-vacancy center in diamond is a promising candidate for realizing the spin qubits concept in quantum information. Even though this defect has been known for a long time, its electronic structure and other properties have not yet been explored in detail. We study the properties of the nitrogen-vacancy center in diamond through density functional theory within the local spin density approximation by using supercell calculations. While this theory is strictly applicable for ground state properties, we are able to give an estimate for the energy sequence of the excited states of this defect. We also calculate the hyperfine tensors in the ground state. The results clearly show that (i) the spin density and the appropriate hyperfine constants are spread along a plane and unevenly distributed around the core of the defect and (ii) the measurable hyperfine constants can be found within about $7\phantom{\rule{0.3em}{0ex}}\mathrm{\AA{}}$ from the vacancy site. These results have important implications on the decoherence of the electron spin which is crucial in realizing the spin qubits in diamond.

Subfields: Electrical and Electronic Engineering, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/f7b5f57b5427302366e0fe5af65c1d59d3dfd5ea

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Citations in the corpus

Surface transfer doping of diamond: A review (2021, background): “The NV centre maintains axial symmetry, with the electron density distributed in a plane perpendicular to the central NV axis [289].”
Excited-state spectroscopy of single NV defects in diamond using optically detected magnetic resonance (2008, background): “As the photoluminescence is always smaller from ms = ±1 sublevels compared to ms = 0, the measured lifetime difference results from spin-selective non-radiative inter-system crossing transition to the metastable state, and not from a modification of the transition strength.”
Nitrogen-vacancy centers in diamond: nanoscale sensors for physics and biology. (2014, background): “Despite the expanse of the electronic wave function of the NV center being less than (1 nm)3 (or 3 × 3 × 3 unit cells) (41, 95), no NV centers have been reported for such small crystals.”
Quantum entanglement between an optical photon and a solid-state spin qubit (2010, methodology): “These orbitals transform as the irreducible representations of the C3v group and have been extensively used by many authors[1, 2, 3, 4].”
Infrared emission of the NV centre in diamond: Zeeman and uniaxial stress studies (2008, background): “Some contention over the order of these singlet levels already exists due to previous numerical calculations [30, 31].”
Quantum computing with defects (2010, background): “An explicit characterization of nonradiative decay paths, on the other hand, is much more challenging and is generally beyond the reach of current first-principles methods (18).”
Properties of nitrogen-vacancy centers in diamond: the group theoretic approach (2010, background): “In our previous studies, we showed [25] that the defect wavefunctions are strongly localized around the core of the defect; thus our cluster model can describe reasonably well the situation occurring in the bulk environment.”
13C hyperfine interactions in the nitrogen-vacancy centre in diamond (2011, background): “Moreover, the discrete lattice sites available to substitutional spin impurities such as 13C can be exploited to obtain information about the electronic spin density of the NV centre [8, 9].”
A diamond nanowire single-photon source. (2009, background): “Because the NV centre dipole is polarized in the (111) plane of a (100) diamond nanowir”