Quantum embedding study of strain- and electric-field-induced Stark effects on the NV- center in diamond

López-Morales, Gabriel I.; Zajac, Joanna M.; Flick, Johannes; Meriles, Carlos A.; Dreyer, Cyrus E.

doi:10.1103/physrevb.110.245127

Title: Quantum embedding study of strain- and electric-field-induced Stark effects on the NV^- center in diamond

Journal Article · 13 December 2024 · Physical Review. B

DOI: https://doi.org/10.1103/physrevb.110.245127 · OSTI ID:2507430

^[1];

^[2]; Flick, Johannes ^[3]; Meriles, Carlos A. ^[4];

^[5]

City College of New York, NY (United States)
Brookhaven National Laboratory (BNL), Upton, NY (United States)
City College of New York, NY (United States); Flatiron Institute, New York, NY (United States); City Univ. of New York (CUNY), NY (United States). Graduate Center
City College of New York, NY (United States); City Univ. of New York (CUNY), NY (United States). Graduate Center
Stony Brook Univ., NY (United States); Flatiron Institute, New York, NY (United States)

The NV^- color center in diamond has been demonstrated as a powerful nanosensor for quantum metrology due to the sensitivity of its optical and spin properties to external electric, magnetic, and strain fields. In view of these applications, we use quantum embedding to derive a many-body description of strain- and electric-field-induced Stark effects on the NV^- center. Here, we quantify how strain longitudinal to the axis of NV^- shifts the excited states in energy, while strain with a component transverse to the NV^- axis splits the degeneracies of the ³E and ¹E states. The largest effects are for the optically relevant ³E manifold, which splits into E_x and E_y with transverse strain. From these responses we extract strain susceptibilities for the E_x/y states within the quasilinear regime. Additionally, we study the many-body dipole matrix elements of the NV^- and find a permanent dipole 1.6 D at zero strain, which is somewhat smaller than that obtained from recent density functional theory calculations. We also determine the transition dipole between the E_x and E_y and how it evolves with strain.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR). Scientific Discovery through Advanced Computing (SciDAC)

Grant/Contract Number:: SC0012704

OSTI ID:: 2507430

Report Number(s):: BNL-227506-2025-JAAM

Journal Information:: Physical Review. B, Journal Name: Physical Review. B Journal Issue: 24 Vol. 110; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

References (53)

Residual strain around grown-in defects in CVD diamond single crystals: A 2D and 3D Raman imaging study Crisci, Alexandre; Baillet, Francis; Mermoux, Michel physica status solidi (a), Vol. 208, Issue 9 https://doi.org/10.1002/pssa.201100039	journal	August 2011
Nitrogen-Vacancy color center in diamond—emerging nanoscale applications in bioimaging and biosensing Balasubramanian, Gopalakrishnan; Lazariev, Andrii; Arumugam, Sri Ranjini Current Opinion in Chemical Biology, Vol. 20 https://doi.org/10.1016/j.cbpa.2014.04.014	journal	June 2014
TRIQS: A toolbox for research on interacting quantum systems Parcollet, Olivier; Ferrero, Michel; Ayral, Thomas Computer Physics Communications, Vol. 196 https://doi.org/10.1016/j.cpc.2015.04.023	journal	November 2015
Direct detection of light dark matter and solar neutrinos via color center production in crystals Budnik, Ranny; Cheshnovsky, Ori; Slone, Oren Physics Letters B, Vol. 782 https://doi.org/10.1016/j.physletb.2018.04.063	journal	July 2018
The nitrogen-vacancy colour centre in diamond Doherty, Marcus W.; Manson, Neil B.; Delaney, Paul Physics Reports, Vol. 528, Issue 1 https://doi.org/10.1016/j.physrep.2013.02.001	journal	July 2013
Quantum Embedding Theory for Strongly Correlated States in Materials Ma, He; Sheng, Nan; Govoni, Marco Journal of Chemical Theory and Computation, Vol. 17, Issue 4 https://doi.org/10.1021/acs.jctc.0c01258	journal	March 2021
Local Excitations of a Charged Nitrogen Vacancy in Diamond with Multireference Density Matrix Embedding Theory Haldar, Soumi; Mitra, Abhishek; Hermes, Matthew R. The Journal of Physical Chemistry Letters, Vol. 14, Issue 18 https://doi.org/10.1021/acs.jpclett.3c00551	journal	May 2023
Spin Dynamics of a Solid-State Qubit in Proximity to a Superconductor Monge, Richard; Delord, Tom; Proscia, Nicholas V. Nano Letters, Vol. 23, Issue 2 https://doi.org/10.1021/acs.nanolett.2c03250	journal	January 2023
High-Precision Nanoscale Temperature Sensing Using Single Defects in Diamond Neumann, P.; Jakobi, I.; Dolde, F. Nano Letters, Vol. 13, Issue 6 https://doi.org/10.1021/nl401216y	journal	May 2013
Imaging thermal conductivity with nanoscale resolution using a scanning spin probe Laraoui, Abdelghani; Aycock-Rizzo, Halley; Gao, Yang Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms9954	journal	November 2015
Electric-field sensing using single diamond spins Dolde, F.; Fedder, H.; Doherty, M. W. Nature Physics, Vol. 7, Issue 6 https://doi.org/10.1038/nphys1969	journal	April 2011
Nanoscale electric-field imaging based on a quantum sensor and its charge-state control under ambient condition Bian, Ke; Zheng, Wentian; Zeng, Xianzhe Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-22709-9	journal	April 2021
Coherent electric field control of orbital state of a neutral nitrogen-vacancy center Kurokawa, Hodaka; Wakamatsu, Keidai; Nakazato, Shintaro Nature Communications, Vol. 15, Issue 1 https://doi.org/10.1038/s41467-024-47973-3	journal	May 2024
Ab initio description of highly correlated states in defects for realizing quantum bits Bockstedte, Michel; Schütz, Felix; Garratt, Thomas npj Quantum Materials, Vol. 3, Issue 1 https://doi.org/10.1038/s41535-018-0103-6	journal	June 2018
Correlated sensing with a solid-state quantum multisensor system for atomic-scale structural analysis Ji, Wentao; Liu, Zhaoxin; Guo, Yuhang Nature Photonics, Vol. 18, Issue 3 https://doi.org/10.1038/s41566-023-01352-4	journal	January 2024
Optical activation and detection of charge transport between individual colour centres in diamond Lozovoi, Artur; Jayakumar, Harishankar; Daw, Damon Nature Electronics, Vol. 4, Issue 10 https://doi.org/10.1038/s41928-021-00656-z	journal	October 2021
Wannier90 as a community code: new features and applications Pizzi, Giovanni; Vitale, Valerio; Arita, Ryotaro Journal of Physics: Condensed Matter, Vol. 32, Issue 16 https://doi.org/10.1088/1361-648X/ab51ff	journal	January 2020
Infrared emission of the NV centre in diamond: Zeeman and uniaxial stress studies Rogers, L. J.; Armstrong, S.; Sellars, M. J. New Journal of Physics, Vol. 10, Issue 10 https://doi.org/10.1088/1367-2630/10/10/103024	journal	October 2008
Time-averaging within the excited state of the nitrogen-vacancy centre in diamond Rogers, L. J.; McMurtrie, R. L.; Sellars, M. J. New Journal of Physics, Vol. 11, Issue 6 https://doi.org/10.1088/1367-2630/11/6/063007	journal	June 2009
The negatively charged nitrogen-vacancy centre in diamond: the electronic solution Doherty, M. W.; Manson, N. B.; Delaney, P. New Journal of Physics, Vol. 13, Issue 2 https://doi.org/10.1088/1367-2630/13/2/025019	journal	February 2011
Properties of nitrogen-vacancy centers in diamond: the group theoretic approach Maze, J. R.; Gali, A.; Togan, E. New Journal of Physics, Vol. 13, Issue 2 https://doi.org/10.1088/1367-2630/13/2/025025	journal	February 2011
Splitting of photoluminescent emission from nitrogen–vacancy centers in diamond induced by ion-damage-induced stress Olivero, P.; Bosia, F.; Fairchild, B. A. New Journal of Physics, Vol. 15, Issue 4 https://doi.org/10.1088/1367-2630/15/4/043027	journal	April 2013
Wide-field strain imaging with preferentially aligned nitrogen-vacancy centers in polycrystalline diamond Trusheim, Matthew E.; Englund, Dirk New Journal of Physics, Vol. 18, Issue 12 https://doi.org/10.1088/1367-2630/aa5040	journal	December 2016
NV ⁻ –N ⁺ pair centre in 1b diamond Manson, Neil B.; Hedges, Morgan; Barson, Michael S. J. New Journal of Physics, Vol. 20, Issue 11 https://doi.org/10.1088/1367-2630/aaec58	journal	November 2018
Ab initio study of defect interactions between the negatively charged nitrogen vacancy centre and the carbon self-interstitial in diamond Kirkpatrick, Andrew R.; Chen, Guangzhao; Witkowska, Helen Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 382, Issue 2265 https://doi.org/10.1098/rsta.2023.0174	journal	December 2023
Coherent Acoustic Control of Defect Orbital States in the Strong-Driving Limit McCullian, B. A.; Sharma, V.; Chen, H. Y. PRX Quantum, Vol. 5, Issue 3 https://doi.org/10.1103/PRXQuantum.5.030336	journal	August 2024
Optically Enhanced Electric Field Sensing Using Nitrogen-Vacancy Ensembles Block, M.; Kobrin, B.; Jarmola, A. Physical Review Applied, Vol. 16, Issue 2 https://doi.org/10.1103/PhysRevApplied.16.024024	journal	August 2021
Quantifying the Spectral Diffusion of N- V Centers by Symmetry McCullian, B. A.; Cheung, H. F. H.; Chen, H. Y. Physical Review Applied, Vol. 18, Issue 6 https://doi.org/10.1103/PhysRevApplied.18.064011	journal	December 2022
Strain Coupling of a Mechanical Resonator to a Single Quantum Emitter in Diamond Lee, Kenneth W.; Lee, Donghun; Ovartchaiyapong, Preeti Physical Review Applied, Vol. 6, Issue 3 https://doi.org/10.1103/PhysRevApplied.6.034005	journal	September 2016
Imaging crystal stress in diamond using ensembles of nitrogen-vacancy centers Kehayias, P.; Turner, M. J.; Trubko, R. Physical Review B, Vol. 100, Issue 17 https://doi.org/10.1103/PhysRevB.100.174103	journal	November 2019
Multiconfigurational study of the negatively charged nitrogen-vacancy center in diamond Bhandari, Churna; Wysocki, Aleksander L.; Economou, Sophia E. Physical Review B, Vol. 103, Issue 1 https://doi.org/10.1103/PhysRevB.103.014115	journal	January 2021
Vibrational and vibronic structure of isolated point defects: The nitrogen-vacancy center in diamond Razinkovas, Lukas; Doherty, Marcus W.; Manson, Neil B. Physical Review B, Vol. 104, Issue 4 https://doi.org/10.1103/PhysRevB.104.045303	journal	July 2021
Quantum embedding methods for correlated excited states of point defects: Case studies and challenges Muechler, Lukas; Badrtdinov, Danis I.; Hampel, Alexander Physical Review B, Vol. 105, Issue 23 https://doi.org/10.1103/PhysRevB.105.235104	journal	June 2022
Multiconfigurational nature of electron correlation within nitrogen vacancy centers in diamond Chen, Yilin; Jiang, Tonghuan; Chen, Haoxiang Physical Review B, Vol. 108, Issue 4 https://doi.org/10.1103/PhysRevB.108.045111	journal	July 2023
Maximally localized Wannier functions for entangled energy bands Souza, Ivo; Marzari, Nicola; Vanderbilt, David Physical Review B, Vol. 65, Issue 3 https://doi.org/10.1103/PhysRevB.65.035109	journal	December 2001
Frequency-dependent local interactions and low-energy effective models from electronic structure calculations Aryasetiawan, F.; Imada, M.; Georges, A. Physical Review B, Vol. 70, Issue 19 https://doi.org/10.1103/PhysRevB.70.195104	journal	November 2004
Optical properties of the nitrogen-vacancy singlet levels in diamond Acosta, V. M.; Jarmola, A.; Bauch, E. Physical Review B, Vol. 82, Issue 20 https://doi.org/10.1103/PhysRevB.82.201202	journal	November 2010
Theory of the ground-state spin of the NV − center in diamond Doherty, M. W.; Dolde, F.; Fedder, H. Physical Review B, Vol. 85, Issue 20 https://doi.org/10.1103/PhysRevB.85.205203	journal	May 2012
Formation of NV centers in diamond: A theoretical study based on calculated transitions and migration of nitrogen and vacancy related defects Deák, Peter; Aradi, Bálint; Kaviani, Moloud Physical Review B, Vol. 89, Issue 7 https://doi.org/10.1103/PhysRevB.89.075203	journal	February 2014
Theory of the optical spin-polarization loop of the nitrogen-vacancy center in diamond Thiering, Gergő; Gali, Adam Physical Review B, Vol. 98, Issue 8 https://doi.org/10.1103/PhysRevB.98.085207	journal	August 2018
A method for directional detection of dark matter using spectroscopy of crystal defects Rajendran, Surjeet; Zobrist, Nicholas; Sushkov, Alexander O. Physical Review D, Vol. 96, Issue 3 https://doi.org/10.1103/PhysRevD.96.035009	journal	August 2017
Electrical Tuning of Single Nitrogen-Vacancy Center Optical Transitions Enhanced by Photoinduced Fields Bassett, L. C.; Heremans, F. J.; Yale, C. G. Physical Review Letters, Vol. 107, Issue 26 https://doi.org/10.1103/PhysRevLett.107.266403	journal	December 2011
Dynamic Stabilization of the Optical Resonances of Single Nitrogen-Vacancy Centers in Diamond Acosta, V. M.; Santori, C.; Faraon, A. Physical Review Letters, Vol. 108, Issue 20 https://doi.org/10.1103/PhysRevLett.108.206401	journal	May 2012
Imaging the Local Charge Environment of Nitrogen-Vacancy Centers in Diamond Mittiga, T.; Hsieh, S.; Zu, C. Physical Review Letters, Vol. 121, Issue 24 https://doi.org/10.1103/PhysRevLett.121.246402	journal	December 2018
Low-Temperature Photophysics of Single Nitrogen-Vacancy Centers in Diamond Happacher, Jodok; Broadway, David A.; Bocquel, Juanita Physical Review Letters, Vol. 128, Issue 17 https://doi.org/10.1103/PhysRevLett.128.177401	journal	April 2022
Stark Shift Control of Single Optical Centers in Diamond Tamarat, Ph.; Gaebel, T.; Rabeau, J. R. Physical Review Letters, Vol. 97, Issue 8 https://doi.org/10.1103/PhysRevLett.97.083002	journal	August 2006
First-principles study of the Stark shift effect on the zero-phonon line of the NV center in diamond Alaerts, Louis; Xiong, Yihuang; Griffin, Sinéad Physical Review Materials, Vol. 8, Issue 10 https://doi.org/10.1103/PhysRevMaterials.8.106201	journal	October 2024
Directional detection of dark matter using solid-state quantum sensing Ebadi, Reza; Marshall, Mason C.; Phillips, David F. AVS Quantum Science, Vol. 4, Issue 4 https://doi.org/10.1116/5.0117301	journal	December 2022
Nanoscale covariance magnetometry with diamond quantum sensors Rovny, Jared; Yuan, Zhiyang; Fitzpatrick, Mattias Science, Vol. 378, Issue 6626 https://doi.org/10.1126/science.ade9858	journal	December 2022
Nitrogen-Vacancy Centers in Diamond: Nanoscale Sensors for Physics and Biology Schirhagl, Romana; Chang, Kevin; Loretz, Michael Annual Review of Physical Chemistry, Vol. 65, Issue 1 https://doi.org/10.1146/annurev-physchem-040513-103659	journal	April 2014
Superresolution optical magnetic imaging and spectroscopy using individual electronic spins in diamond Jaskula, Jean-Christophe; Bauch, Erik; Arroyo-Camejo, Silvia Optics Express, Vol. 25, Issue 10 https://doi.org/10.1364/OE.25.011048	journal	January 2017
Ab initio theory of the nitrogen-vacancy center in diamond Gali, Ádám Nanophotonics, Vol. 8, Issue 11 https://doi.org/10.1515/nanoph-2019-0154	journal	September 2019
Recent advances in theab initiotheory of solid-state defect qubits Gali, Ádám Nanophotonics, Vol. 12, Issue 3 https://doi.org/10.1515/nanoph-2022-0723	journal	February 2023

Similar Records

An NV⁻ center in magnesium oxide as a spin qubit for hybrid quantum technologies

Journal Article · 2025 · npj Computational Materials · OSTI ID:2574946

Somjit, Vrindaa; Davidsson, Joel; Jin, Yu; +1 more

Theoretical investigation of charge transfer between the NV^– center in diamond and substitutional N and P

Journal Article · 2021 · Journal of Applied Physics · OSTI ID:1826098

Kuate Defo, Rodrick; Zhang, Xingyu; Richardson, Steven L.; +1 more

Electronic and Optical Properties of NV Center in Diamonds for Sensing Applications: Experimental and First Principles Density Functional Theory Approach

Conference · 2023 · OSTI ID:1963379

Paudel, Hari P.; Shugayev, Roman; Crawford, Scott; +2 more

Related Subjects

47 OTHER INSTRUMENTATION

Title: Quantum embedding study of strain- and electric-field-induced Stark effects on the NV- center in diamond

Citation Formats

References (53)

Similar Records

Related Subjects

Title: Quantum embedding study of strain- and electric-field-induced Stark effects on the NV^- center in diamond