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Physical Review B

Theory of the neutral nitrogen-vacancy center in diamond and its application to the realization of a qubit

Ádám Gali

Published Jun 30, 2009• 114 citations
Publisher

Abstract

The negatively charged nitrogen-vacancy defect $({\text{NV}}^{\ensuremath{-}})$ in diamond has attracted much attention in recent years in qubit and biological applications. The negative charge is donated from nearby nitrogen donors that could limit or stem the successful application of ${\text{NV}}^{\ensuremath{-}}$. In this study, we identify the neutral nitrogen-vacancy defect $({\text{NV}}^{0})$ by ab initio supercell calculations through the comparison of the measured and calculated hyperfine tensors of the ${^{4}A}_{2}$ excited state. Our analysis shows that (i) the spin state can be selectively occupied optically, (ii) the electron spin state can be manipulated by time-varying magnetic field, and (iii) the spin state may be read out optically. Based on this ${\text{NV}}^{0}$ is a hope for realizing qubit in diamond without the need of nitrogen donors. In addition, we propose that ${\text{NV}}^{0}$ may be more sensitive magnetometer than the ultrasensitive ${\text{NV}}^{\ensuremath{-}}$.

DOI
10.1103/physrevb.79.235210

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The negatively charged nitrogen-vacancy defect (NV\ensuremath−)({\text{NV}}^{\ensuremath{-}})(NV\ensuremath−) in diamond has attracted much attention in recent years in qubit and biological applications. The negative charge is donated from nearby nitrogen donors that could limit or stem the successful application of NV\ensuremath−{\text{NV}}^{\ensuremath{-}}NV\ensuremath−. In this study, we identify the neutral nitrogen-vacancy defect (NV0)({\text{NV}}^{0})(NV0) by ab initio supercell calculations through the comparison of the measured and calculated hyperfine tensors of the 4A2{^{4}A}_{2}4A2​ excited state. Our analysis shows that (i) the spin state can be selectively occupied optically, (ii) the electron spin state can be manipulated by time-varying magnetic field, and (iii) the spin state may be read out optically. Based on this NV0{\text{NV}}^{0}NV0 is a hope for realizing qubit in diamond without the need of nitrogen donors. In addition, we propose that NV0{\text{NV}}^{0}NV0 may be more sensitive magnetometer than the ultrasensitive NV\ensuremath−{\text{NV}}^{\ensuremath{-}}NV\ensuremath−.
The negatively charged nitrogen-vacancy defect (NV)−^-− in diamond has attracted much attention in recent years in qubit and biological applications. The negative charge is donated from nearby nitrogen donors that could limit or stem the successful application of (NV)−^-−. In this Letter, we unambiguously identify the \emph{neutral} nitrogen-vacancy defect (NV0^00) by \emph{ab initio} supercell calculations. Our analysis shows that i) the spin state can be \emph{selectively} occupied optically, ii) the electron spin state can be manipulated by time-varying magnetic field, and iii) the spin state may be read out optically. Based on this NV0^00 is a new hope for realizing qubit in diamond \emph{without} the need of nitrogen donors.
A quantum-chemical study of the positive charge-state of the nitrogen-vacancy center in diamond is presented. Charge control of this promising qubit candidate is a focus of diamond quantum technology research, as currently charge stability relating to surfaces and nearby defects causes some difficulties for quantum applications. To demonstrate full charge control over the nitrogen vacancy, all three charge states should be identified and the processes that lead to charge state changes understood. However, experimental markers for the positive state remain elusive compared to the readily detectable zero-phonon lines of the neutral and negative. In this work we present predicted hyperfine and zero-field splitting tensors as clear signatures of the normally spinless NV+(1A1{\mathrm{NV}}^{+}\phantom{\rule{4pt}{0ex}}(^{1}\mathrm{A}_{1}NV+(1A1​ ground state) by probing a long-lived spin-triplet excited-state $\ensuremath{\sim}0.7$ eV above the NV+{\mathrm{NV}}^{+}NV+ ground state. We find a relatively narrow excitation energy range of approximately 0.7--1.1 eV between excitation into an 3E^{3}\mathrm{E}3E state and conversion into the neutral charge state. To provide insight into the thermal stability of the positive charge state, we have calculated binding and diffusion energies for both charged and uncharged systems. We predict, given that the activation energies are only weakly charge state dependent, all three charge states would diffuse in the 1600--$1900{\phantom{\rule{0.16em}{0ex}}}^{\ensuremath{\circ}}\text{C}$ range, but the positive state has a significantly lower binding energy, suggesting that it will dissociate at temperatures around $1000{\phantom{\rule{0.16em}{0ex}}}^{\ensuremath{\circ}}\mathrm{C}$ rather than migrate.
Nitrogen-vacancy (NV) complex in diamond is one of the most prominent solid state defects as the negatively charged NV defect (NV−) is a leading contender for quantum technologies. In quantum information processing applications, NV− is photoexcited that often leads to photoionization to neutral NV defect, NV0, and re-ionization back to NV− should occur to control the S=1 spin of NV−. As a consequence, understanding the photophysics of NV0 is crucial for controlling NV−. Furthermore, recent studies have shown that the S=1/2 electron spin of NV0 can also be initialized and read out at certain conditions that turns single NV0 a potential quantum bit. Quantum optics protocols rest on detailed knowledge on the electronic structure of the given system, which is obviously missing for NV0 in diamond. In this study, we combine the group theory and density functional theory calculations toward exploring the nature of the ground and excited states of NV0. We show that the effective three-electron system of NV0 leads to high correlation effects that make this system very challenging for ab initio simulations.
Spintronic and electronic properties of a neutral oxygen-vacancy (O-V) center, an isoelectronic defect similar to the negatively charged nitrogen-vacancy center in diamond, were studied by combining first-principles calculations and a mean-field theory for spin hyperfine interaction. It is elucidated that the neutral O-V center is stable in the p-type diamond and possesses an S = 1 triplet ground state and four spin-conserved excited states with the spin coherence times in an order of second at T = 0 K. The results indicate that the neutral O-V center is another promising candidate for spin coherent manipulation and qubit operation.
The nitrogen vacancy (NV) center in diamond is the most widely studied color center in diamond for its wide range of applications in both physics and biology. The negatively charged state ${\mathrm{NV}}^{\ensuremath{-}}$ is often favored for its better spin-optical properties, whereas the presence of the neutral charge state NV0{\mathrm{NV}}^{0}NV0 is often minimized or neglected by using a single optimized excitation wavelength. In many cases, the use of additional laser wavelengths has an important impact on the NV optical properties and can lead to a dramatically quenched fluorescence. Through measurements of the photophysics of the NV center we show in this work that this quenching mechanism is mediated by charge state interconversion providing additional channels for nonradiative decay. Our results show that this mechanism is also sensitive to the spin state of the ${\mathrm{NV}}^{\ensuremath{-}}$. A better understanding of this physical mechanism will help mitigate the spin and charge state depolarization effects that are detrimental for quantum technology applications.
Abstract Nitrogen-vacancy (NV) defect centers in diamond are key to applications in quantum sensing and quantum computing. They create localized electronic states in the diamond lattice with distinct population relaxation pathways following photoexcitation that ultimately enable its unique properties. The defect is known to exist in two charge states: neutral and negative, with respectively one and two known optically-active electronic transitions. Here, we report on the observation of a large number of hitherto undiscovered excited electronic states in both charge states as evidenced by distinct optical transitions in the infrared to ultraviolet part of the spectrum. These transitions are observed by monitoring the electronic relaxation of NV centers after photoexcitation using transient absorption spectroscopy, directly probing transient phenomena occurring on timescales from femtoseconds to microseconds. We also for the first time probed the electron transfer dynamics from the 3 E state of NV− to nearby single-substitutional nitrogen defects (N s ) that leads to the well-known effect of NV photoluminescence quenching.