Design of defect spins in piezoelectric aluminum nitride for solid-state hybrid quantum technologies

Seo, Hosung; Govoni, Marco; Galli, Giulia

doi:10.1038/srep20803

Title: Design of defect spins in piezoelectric aluminum nitride for solid-state hybrid quantum technologies

Journal Article · Mon Feb 15 00:00:00 EST 2016 · Scientific Reports

DOI:https://doi.org/10.1038/srep20803· OSTI ID:1239598

Seo, Hosung ^[1]; Govoni, Marco ^[2]; Galli, Giulia ^[2]

Univ. of Chicago, Chicago, IL (United States)
Univ. of Chicago, Chicago, IL (United States); Argonne National Lab. (ANL), Argonne, IL (United States)

Spin defects in wide-band gap semiconductors are promising systems for the realization of quantum bits, or qubits, in solid-state environments. To date, defect qubits have only been realized in materials with strong covalent bonds. Here, we introduce a strain-driven scheme to rationally design defect spins in functional ionic crystals, which may operate as potential qubits. In particular, using a combination of state-of-the-art ab-initio calculations based on hybrid density functional and many-body perturbation theory, we predicted that the negatively charged nitrogen vacancy center in piezoelectric aluminum nitride exhibits spin-triplet ground states under realistic uni- and bi-axial strain conditions; such states may be harnessed for the realization of qubits. As a result, the strain-driven strategy adopted here can be readily extended to a wide range of point defects in other wide-band gap semiconductors, paving the way to controlling the spin properties of defects in ionic systems for potential spintronic technologies.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1239598

Journal Information:: Scientific Reports, Vol. 6, Issue 1; ISSN 2045-2322

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 40 works

Citation information provided by
Web of Science

References (77)

Quantum Spintronics: Engineering and Manipulating Atom-Like Spins in Semiconductors Awschalom, D. D.; Bassett, L. C.; Dzurak, A. S. Science, Vol. 339, Issue 6124 https://doi.org/10.1126/science.1231364	journal	March 2013
Scanning Confocal Optical Microscopy and Magnetic Resonance on Single Defect Centers Gruber, A. Science, Vol. 276, Issue 5321 https://doi.org/10.1126/science.276.5321.2012	journal	June 1997
Observation of Coherent Oscillation of a Single Nuclear Spin and Realization of a Two-Qubit Conditional Quantum Gate Jelezko, F.; Gaebel, T.; Popa, I. Physical Review Letters, Vol. 93, Issue 13 https://doi.org/10.1103/PhysRevLett.93.130501	journal	September 2004
Heralded entanglement between solid-state qubits separated by three metres Bernien, H.; Hensen, B.; Pfaff, W. Nature, Vol. 497, Issue 7447 https://doi.org/10.1038/nature12016	journal	April 2013
Nanometre-scale thermometry in a living cell Kucsko, G.; Maurer, P. C.; Yao, N. Y. Nature, Vol. 500, Issue 7460 https://doi.org/10.1038/nature12373	journal	July 2013
Quantum computing with defects Weber, J. R.; Koehl, W. F.; Varley, J. B. Proceedings of the National Academy of Sciences, Vol. 107, Issue 19 https://doi.org/10.1073/pnas.1003052107	journal	April 2010
Room temperature coherent control of defect spin qubits in silicon carbide Koehl, William F.; Buckley, Bob B.; Heremans, F. Joseph Nature, Vol. 479, Issue 7371 https://doi.org/10.1038/nature10562	journal	November 2011
Coherent control of single spins in silicon carbide at room temperature Widmann, Matthias; Lee, Sang-Yun; Rendler, Torsten Nature Materials, Vol. 14, Issue 2 https://doi.org/10.1038/nmat4145	journal	December 2014
Isolated electron spins in silicon carbide with millisecond coherence times Christle, David J.; Falk, Abram L.; Andrich, Paolo Nature Materials, Vol. 14, Issue 2 https://doi.org/10.1038/nmat4144	journal	December 2014
Dynamic strain-mediated coupling of a single diamond spin to a mechanical resonator Ovartchaiyapong, Preeti; Lee, Kenneth W.; Myers, Bryan A. Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms5429	journal	July 2014
Phonon cooling and lasing with nitrogen-vacancy centers in diamond Kepesidis, K. V.; Bennett, S. D.; Portolan, S. Physical Review B, Vol. 88, Issue 6 https://doi.org/10.1103/PhysRevB.88.064105	journal	August 2013
Piezoelectric aluminum nitride thin films for microelectromechanical systems Piazza, Gianluca; Felmetsger, Valeriy; Muralt, Paul MRS Bulletin, Vol. 37, Issue 11, p. 1051-1061 https://doi.org/10.1557/mrs.2012.268	journal	November 2012
Aluminum nitride as a new material for chip-scale optomechanics and nonlinear optics Xiong, Chi; Pernice, Wolfram H. P.; Sun, Xiankai New Journal of Physics, Vol. 14, Issue 9 https://doi.org/10.1088/1367-2630/14/9/095014	journal	September 2012
Nanomechanical coupling between microwave and optical photons Bochmann, Joerg; Vainsencher, Amit; Awschalom, David D. Nature Physics, Vol. 9, Issue 11 https://doi.org/10.1038/nphys2748	journal	September 2013
Defects at nitrogen site in electron-irradiated AlN Son, N. T.; Gali, A.; Szabó, Á. Applied Physics Letters, Vol. 98, Issue 24 https://doi.org/10.1063/1.3600638	journal	June 2011
EPR and ODMR defect control in AlN bulk crystals Soltamov, V. A.; Ilyin, I. V.; Gurin, A. S. physica status solidi (c), Vol. 10, Issue 3 https://doi.org/10.1002/pssc.201200673	journal	December 2012
Determination of the Nitrogen Vacancy as a Shallow Compensating Center in GaN Doped with Divalent Metals Buckeridge, J.; Catlow, C. R. A.; Scanlon, D. O. Physical Review Letters, Vol. 114, Issue 1 https://doi.org/10.1103/PhysRevLett.114.016405	journal	January 2015
Native defect properties and $p$ -type doping efficiency in group-IIA doped wurtzite AlN Zhang, Yong; Liu, Wen; Niu, Hanben Physical Review B, Vol. 77, Issue 3 https://doi.org/10.1103/PhysRevB.77.035201	journal	January 2008
The origin of 2.78 eV emission and yellow coloration in bulk AlN substrates Sedhain, A.; Du, L.; Edgar, J. H. Applied Physics Letters, Vol. 95, Issue 26 https://doi.org/10.1063/1.3276567	journal	December 2009
Identification of the $V_{Al}$ -O $_{N}$ defect complex in AlN single crystals Mäki, J. -M.; Makkonen, I.; Tuomisto, F. Physical Review B, Vol. 84, Issue 8 https://doi.org/10.1103/PhysRevB.84.081204	journal	August 2011
Characterization of bulk AlN with low oxygen content Bickermann, M.; Epelbaum, B. M.; Winnacker, A. Journal of Crystal Growth, Vol. 269, Issue 2-4, p. 432-442 https://doi.org/10.1016/j.jcrysgro.2004.05.071	journal	September 2004
Origins of optical absorption and emission lines in AlN Yan, Qimin; Janotti, Anderson; Scheffler, Matthias Applied Physics Letters, Vol. 105, Issue 11 https://doi.org/10.1063/1.4895786	journal	September 2014
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Toward reliable density functional methods without adjustable parameters: The PBE0 model Adamo, Carlo; Barone, Vincenzo The Journal of Chemical Physics, Vol. 110, Issue 13 https://doi.org/10.1063/1.478522	journal	April 1999
Self-consistent hybrid functional for condensed systems Skone, Jonathan H.; Govoni, Marco; Galli, Giulia Physical Review B, Vol. 89, Issue 19 https://doi.org/10.1103/PhysRevB.89.195112	journal	May 2014
Efficient pseudopotentials for plane-wave calculations Troullier, N.; Martins, José Luriaas Physical Review B, Vol. 43, Issue 3 https://doi.org/10.1103/PhysRevB.43.1993	journal	January 1991
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502 https://doi.org/10.1088/0953-8984/21/39/395502	journal	September 2009
New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem Hedin, Lars Physical Review, Vol. 139, Issue 3A https://doi.org/10.1103/PhysRev.139.A796	journal	August 1965
First-Principles Theory of Quasiparticles: Calculation of Band Gaps in Semiconductors and Insulators Hybertsen, Mark S.; Louie, Steven G. Physical Review Letters, Vol. 55, Issue 13 https://doi.org/10.1103/PhysRevLett.55.1418	journal	September 1985
Improving accuracy and efficiency of calculations of photoemission spectra within the many-body perturbation theory Nguyen, Huy-Viet; Pham, T. Anh; Rocca, Dario Physical Review B, Vol. 85, Issue 8 https://doi.org/10.1103/PhysRevB.85.081101	journal	February 2012
$G W$ calculations using the spectral decomposition of the dielectric matrix: Verification, validation, and comparison of methods Pham, T. Anh; Nguyen, Huy-Viet; Rocca, Dario Physical Review B, Vol. 87, Issue 15 https://doi.org/10.1103/PhysRevB.87.155148	journal	April 2013
Large Scale GW Calculations Govoni, Marco; Galli, Giulia Journal of Chemical Theory and Computation, Vol. 11, Issue 6 https://doi.org/10.1021/ct500958p	journal	May 2015
Consistent set of band parameters for the group-III nitrides AlN, GaN, and InN Rinke, Patrick; Winkelnkemper, M.; Qteish, A. Physical Review B, Vol. 77, Issue 7 https://doi.org/10.1103/PhysRevB.77.075202	journal	February 2008
First-principles calculations for point defects in solids Freysoldt, Christoph; Grabowski, Blazej; Hickel, Tilmann Reviews of Modern Physics, Vol. 86, Issue 1 https://doi.org/10.1103/RevModPhys.86.253	journal	March 2014
Fully Ab Initio Finite-Size Corrections for Charged-Defect Supercell Calculations Freysoldt, Christoph; Neugebauer, Jörg; Van de Walle, Chris G. Physical Review Letters, Vol. 102, Issue 1 https://doi.org/10.1103/PhysRevLett.102.016402	journal	January 2009
Finite-size supercell correction schemes for charged defect calculations Komsa, Hannu-Pekka; Rantala, Tapio T.; Pasquarello, Alfredo Physical Review B, Vol. 86, Issue 4 https://doi.org/10.1103/PhysRevB.86.045112	journal	July 2012
A paramagnetic neutral V _Al O _N center in wurtzite AlN for spin qubit application Tu, Y.; Tang, Z.; Zhao, X. G. Applied Physics Letters, Vol. 103, Issue 7 https://doi.org/10.1063/1.4818659	journal	August 2013
Spin-polarization of V _Ga O _N center in GaN and its application in spin qubit Wang, Xiaopeng; Zhao, Mingwen; Wang, Zhenhai Applied Physics Letters, Vol. 100, Issue 19 https://doi.org/10.1063/1.4712595	journal	May 2012
Readout and control of a single nuclear spin with a metastable electron spin ancilla Lee, Sang-Yun; Widmann, Matthias; Rendler, Torsten Nature Nanotechnology, Vol. 8, Issue 7 https://doi.org/10.1038/nnano.2013.104	journal	June 2013
Stability of deep donor and acceptor centers in GaN, AlN, and BN Park, C. H.; Chadi, D. J. Physical Review B, Vol. 55, Issue 19 https://doi.org/10.1103/PhysRevB.55.12995	journal	May 1997
$DX$ -center formation in wurtzite and zinc-blende ${Al}_{x} {Ga}_{1 - x} N$ Van de Walle, Chris G. Physical Review B, Vol. 57, Issue 4 https://doi.org/10.1103/PhysRevB.57.R2033	journal	January 1998
Hybrid functional study of Si and O donors in wurtzite AlN Silvestri, Leonardo; Dunn, Kerry; Prawer, Steven Applied Physics Letters, Vol. 99, Issue 12 https://doi.org/10.1063/1.3641861	journal	September 2011
n-type conductivity in sublimation-grown AlN bulk crystals Schulz, T.; Irmscher, K.; Albrecht, M. physica status solidi (RRL) – Rapid Research Letters, Vol. 1, Issue 4 https://doi.org/10.1002/pssr.200701078	journal	July 2007
Towards rapid nanoscale measurement of strain in III-nitride heterostructures Jones, Eric; Cooper, David; Rouviere, Jean-Luc Applied Physics Letters, Vol. 103, Issue 23 https://doi.org/10.1063/1.4838617	journal	December 2013
Ab initio supercell calculations on nitrogen-vacancy center in diamond: Electronic structure and hyperfine tensors Gali, Adam; Fyta, Maria; Kaxiras, Efthimios Physical Review B, Vol. 77, Issue 15 https://doi.org/10.1103/PhysRevB.77.155206	journal	April 2008
Mechanism for optical initialization of spin in NV $^{-}$ center in diamond Choi, SangKook; Jain, Manish; Louie, Steven G. Physical Review B, Vol. 86, Issue 4 https://doi.org/10.1103/PhysRevB.86.041202	journal	July 2012
State-selective intersystem crossing in nitrogen-vacancy centers Goldman, M. L.; Doherty, M. W.; Sipahigil, A. Physical Review B, Vol. 91, Issue 16 https://doi.org/10.1103/PhysRevB.91.165201	journal	April 2015
Coherent control of a nitrogen-vacancy center spin ensemble with a diamond mechanical resonator MacQuarrie, E. R.; Gosavi, T. A.; Moehle, A. M. Optica, Vol. 2, Issue 3 https://doi.org/10.1364/OPTICA.2.000233	journal	January 2015
Nanomechanical readout of a single spin Struck, Philipp R.; Wang, Heng; Burkard, Guido Physical Review B, Vol. 89, Issue 4 https://doi.org/10.1103/PhysRevB.89.045404	journal	January 2014
Determination of the anisotropic dielectric function for wurtzite AlN and GaN by spectroscopic ellipsometry Shokhovets, S.; Goldhahn, R.; Gobsch, G. Journal of Applied Physics, Vol. 94, Issue 1 https://doi.org/10.1063/1.1582369	journal	July 2003
Epitaxial growth of aluminum nitride layers on Si(111) at high temperature and for different thicknesses Malengreau, F.; Vermeersch, M.; Hagège, S. Journal of Materials Research, Vol. 12, Issue 1 https://doi.org/10.1557/JMR.1997.0024	journal	January 1997
Infrared lattice vibration of vapour-grown AlN Akasaki, I.; Hashimoto, M. Solid State Communications, Vol. 5, Issue 11 https://doi.org/10.1016/0038-1098(67)90313-4	journal	November 1967
All-electron magnetic response with pseudopotentials: NMR chemical shifts Pickard, Chris J.; Mauri, Francesco Physical Review B, Vol. 63, Issue 24 https://doi.org/10.1103/PhysRevB.63.245101	journal	May 2001
Quasiparticle calculations of band offsets at AlN–GaN interfaces Cociorva, Daniel; Aulbur, Wilfried G.; Wilkins, John W. Solid State Communications, Vol. 124, Issue 1-2 https://doi.org/10.1016/S0038-1098(02)00326-5	journal	September 2002
Ab initio supercell calculations on nitrogen-vacancy center in diamond: its electronic structure and hyperfine tensors Gali, Adam; Fyta, Maria; Kaxiras, Efthimios arXiv https://doi.org/10.48550/arxiv.0803.1267	text	January 2008
Quantum computing with defects Weber, J. R.; Koehl, W. F.; Varley, J. B. arXiv https://doi.org/10.48550/arxiv.1003.1754	text	January 2010
First-principles investigation of hyperfine interactions for nuclear spin entanglement in photo-excited fullerenes Filidou, Vasileia; Ceresoli, Davide; Morton, John J. L. arXiv https://doi.org/10.48550/arxiv.1201.5849	text	January 2012
Readout and control of a single nuclear spin with a meta-stable electron spin ancilla Lee, Sang-Yun; Widmann, Matthias; Rendler, Torsten arXiv https://doi.org/10.48550/arxiv.1302.4608	text	January 2013
Phonon Cooling and Lasing with Nitrogen-Vacancy Centers in Diamond Kepesidis, K. V.; Bennett, S. D.; Portolan, S. arXiv https://doi.org/10.48550/arxiv.1306.5915	text	January 2013
Electrically and mechanically tunable electron spins in silicon carbide color centers Falk, Abram L.; Klimov, Paul V.; Buckley, Bob B. arXiv https://doi.org/10.48550/arxiv.1311.6832	text	January 2013
Dynamic strain-mediated coupling of a single diamond spin to a mechanical resonator Ovartchaiyapong, Preeti; Lee, Kenneth W.; Myers, Bryan A. arXiv https://doi.org/10.48550/arxiv.1403.4173	text	January 2014
Coherent control of single spins in silicon carbide at room temperature Widmann, Matthias; Lee, Sang-Yun; Rendler, Torsten arXiv https://doi.org/10.48550/arxiv.1407.0180	text	January 2014
Coherent Control of a Nitrogen-Vacancy Center Spin Ensemble with a Diamond Mechanical Resonator MacQuarrie, E. R.; Gosavi, T. A.; Moehle, A. M. arXiv https://doi.org/10.48550/arxiv.1411.5325	preprint	January 2014
Self-consistent hybrid functional for condensed systems Skone, Jonathan H.; Govoni, Marco; Galli, Giulia arXiv https://doi.org/10.48550/arxiv.1501.03184	text	January 2015
All-electron magnetic response with pseudopotentials: NMR chemical shifts Pickard, Chris J.; Mauri, Francesco arXiv https://doi.org/10.48550/arxiv.cond-mat/0101257	text	January 2001
Observation of coherent oscillation of a single nuclear spin and realization of a two-qubit conditional quantum gate Jelezko, F.; Gaebel, T.; Popa, I. arXiv https://doi.org/10.48550/arxiv.quant-ph/0402087	text	January 2004
Quasiparticle band structure of AlN and GaN Rubio, Angel; Corkill, Jennifer L.; Cohen, Marvin L. Physical Review B, Vol. 48, Issue 16 https://doi.org/10.1103/physrevb.48.11810	journal	October 1993
Electronic structure of the N- V center in diamond: Theory Lenef, A.; Rand, S. C. Physical Review B, Vol. 53, Issue 20 https://doi.org/10.1103/physrevb.53.13441	journal	May 1996
Pseudopotential hyperfine calculations through perturbative core-level polarization Bahramy, Mohammad Saeed; Sluiter, Marcel H. F.; Kawazoe, Yoshiyuki Physical Review B, Vol. 76, Issue 3 https://doi.org/10.1103/physrevb.76.035124	journal	July 2007
First-principles investigation of hyperfine interactions for nuclear spin entanglement in photoexcited fullerenes Filidou, Vasileia; Ceresoli, Davide; Morton, John J. L. Physical Review B, Vol. 85, Issue 11 https://doi.org/10.1103/physrevb.85.115430	journal	March 2012
Effects of strain on the band structure of group-III nitrides Yan, Qimin; Rinke, Patrick; Janotti, Anderson Physical Review B, Vol. 90, Issue 12 https://doi.org/10.1103/physrevb.90.125118	journal	September 2014
Defect-Induced Intrinsic Magnetism in Wide-Gap III Nitrides Dev, Pratibha; Xue, Yu; Zhang, Peihong Physical Review Letters, Vol. 100, Issue 11 https://doi.org/10.1103/physrevlett.100.117204	journal	March 2008
Theory of Spin-Conserving Excitation of the $N - V^{-}$ Center in Diamond Gali, Adam; Janzén, Erik; Deák, Péter Physical Review Letters, Vol. 103, Issue 18 https://doi.org/10.1103/physrevlett.103.186404	journal	October 2009
Electrically and Mechanically Tunable Electron Spins in Silicon Carbide Color Centers Falk, Abram L.; Klimov, Paul V.; Buckley, Bob B. Physical Review Letters, Vol. 112, Issue 18 https://doi.org/10.1103/physrevlett.112.187601	journal	May 2014
First-Principles Approach to Insulators in Finite Electric Fields Souza, Ivo; Íñiguez, Jorge; Vanderbilt, David Physical Review Letters, Vol. 89, Issue 11 https://doi.org/10.1103/physrevlett.89.117602	journal	August 2002
Ab initio Molecular Dynamics in a Finite Homogeneous Electric Field Umari, P.; Pasquarello, Alfredo Physical Review Letters, Vol. 89, Issue 15 https://doi.org/10.1103/physrevlett.89.157602	journal	September 2002
Stabilization Mechanism of Vacancies in Group-III Nitrides: Exchange Splitting and Electron Transfer Gohda, Yoshihiro; Oshiyama, Atsushi Journal of the Physical Society of Japan, Vol. 79, Issue 8 https://doi.org/10.1143/jpsj.79.083705	journal	August 2010

Cited By (21)

Ultrawide-Bandgap Semiconductors: Research Opportunities and Challenges Tsao, J. Y.; Chowdhury, S.; Hollis, M. A. Advanced Electronic Materials, Vol. 4, Issue 1 https://doi.org/10.1002/aelm.201600501	journal	December 2017
Quantum decoherence dynamics of divacancy spins in silicon carbide Seo, Hosung; Falk, Abram L.; Klimov, Paul V. Nature Communications, Vol. 7, Issue 1 https://doi.org/10.1038/ncomms12935	journal	September 2016
Ab initio molecular dynamics simulations of AlN responding to low energy particle radiation Xi, Jianqi; Liu, Bin; Zhang, Yanwen Journal of Applied Physics, Vol. 123, Issue 4 https://doi.org/10.1063/1.5009750	journal	January 2018
Space charge control of point defect spin states in AlN Bowes, Preston C.; Wu, Yifeng; Baker, Jonathon N. Applied Physics Letters, Vol. 115, Issue 5 https://doi.org/10.1063/1.5099916	journal	July 2019
Investigation of room temperature ferromagnetism in transition metal doped BiFeO 3 Sharma, Vinay; Ghosh, Ram Krishna; Kuanr, Bijoy K. Journal of Physics: Condensed Matter, Vol. 31, Issue 39 https://doi.org/10.1088/1361-648x/ab29d1	journal	July 2019
First principles predictions of magneto-optical data for semiconductor point defect identification: the case of divacancy defects in 4H–SiC Davidsson, Joel; Ivády, Viktor; Armiento, Rickard New Journal of Physics, Vol. 20, Issue 2 https://doi.org/10.1088/1367-2630/aaa752	journal	February 2018
Pulsed Photoelectric Coherent Manipulation and Detection of $N − V$ Center Spins in Diamond Gulka, Michal; Bourgeois, Emilie; Hruby, Jaroslav Physical Review Applied, Vol. 7, Issue 4 https://doi.org/10.1103/physrevapplied.7.044032	journal	April 2017
Carrier recombination mechanism at defects in wide band gap two-dimensional materials from first principles Wu, Feng; Smart, Tyler J.; Xu, Junqing Physical Review B, Vol. 100, Issue 8 https://doi.org/10.1103/physrevb.100.081407	journal	August 2019
Nonempirical range-separated hybrid functionals for solids and molecules Skone, Jonathan H.; Govoni, Marco; Galli, Giulia Physical Review B, Vol. 93, Issue 23 https://doi.org/10.1103/physrevb.93.235106	journal	June 2016
First-principles engineering of charged defects for two-dimensional quantum technologies Wu, Feng; Galatas, Andrew; Sundararaman, Ravishankar Physical Review Materials, Vol. 1, Issue 7 https://doi.org/10.1103/physrevmaterials.1.071001	journal	December 2017
Designing defect-based qubit candidates in wide-gap binary semiconductors for solid-state quantum technologies Seo, Hosung; Ma, He; Govoni, Marco Physical Review Materials, Vol. 1, Issue 7 https://doi.org/10.1103/physrevmaterials.1.075002	journal	December 2017
Dielectric-dependent hybrid functionals for heterogeneous materials Zheng, Huihuo; Govoni, Marco; Galli, Giulia Physical Review Materials, Vol. 3, Issue 7 https://doi.org/10.1103/physrevmaterials.3.073803	journal	July 2019
Phase stability, mechanical and optoelectronic properties of two novel phases of AlN Yang, Ruike; Zhu, Chuanshuai; Wei, Qun Modern Physics Letters B, Vol. 31, Issue 18 https://doi.org/10.1142/s0217984917502013	journal	June 2017
Quantum decoherence dynamics of divacancy spins in silicon carbide Seo, Hosung; Falk, Abram L.; Klimov, Paul V. arXiv https://doi.org/10.48550/arxiv.1606.03354	text	January 2016
Designing defect-based qubit candidates in wide-gap binary semiconductors for solid-state quantum technologies Seo, Hosung; Ma, He; Govoni, Marco arXiv https://doi.org/10.48550/arxiv.1709.09818	text	January 2017
First-principles Engineering of Charged Defects for Two-dimensional Quantum Technologies Wu, Feng; Andrew, Galatas; Sundararaman, Ravishankar arXiv https://doi.org/10.48550/arxiv.1710.00257	text	January 2017
Dielectric dependent hybrid functionals for heterogeneous materials Zheng, Huihuo; Govoni, Marco; Galli, Giulia arXiv https://doi.org/10.48550/arxiv.1901.00824	text	January 2019
A Finite-Field Approach for GW Calculations beyond the Random Phase Approximation Ma, He; Govoni, Marco; Gygi, Francois Journal of Chemical Theory and Computation, Vol. 15, Issue 1 https://doi.org/10.1021/acs.jctc.8b00864	journal	November 2018
Quantum simulations of materials on near-term quantum computers Ma, He; Govoni, Marco; Galli, Giulia npj Computational Materials, Vol. 6, Issue 1 https://doi.org/10.1038/s41524-020-00353-z	journal	July 2020
Spin-spin interactions in solids from mixed all-electron and pseudopotential calculations $-$ a path to screening materials for spin qubits Ghosh, Krishnendu; Ma, He; Onizhuk, Mykyta arXiv https://doi.org/10.48550/arxiv.2102.00162	preprint	January 2021
Quantum Embedding Theory for Strongly-correlated States in Materials Ma, He; Sheng, Nan; Govoni, Marco arXiv https://doi.org/10.48550/arxiv.2102.13178	text	January 2021

Similar Records

Aberration corrected scanning transmission electron microscopy and electron energy loss spectroscopy studies of epitaxial Fe/MgO/(001)Ge heterostructures

Journal Article · Sat Jan 01 00:00:00 EST 2011 · Journal of Materials Science · OSTI ID:1239598

Gazquez Alabart, Jaume; Varela del Arco, Maria; Petti, D.; +4 more

Defects in SiC for Quantum Computing

Journal Article · Mon Jul 15 00:00:00 EDT 2019 · MRS Advances · OSTI ID:1239598

Choudhary, Renu; Biswas, Rana; Pan, Bicai; +1 more

DMRG on Top of Plane-Wave Kohn–Sham Orbitals: A Case Study of Defected Boron Nitride

Journal Article · Wed Jan 13 00:00:00 EST 2021 · Journal of Chemical Theory and Computation · OSTI ID:1239598

Barcza, Gergely; Ivády, Viktor; Szilvási, Tibor; +4 more

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
electronic structure
Marco Govoni & Giulia Galli

Title: Design of defect spins in piezoelectric aluminum nitride for solid-state hybrid quantum technologies

Citation Formats

References (77)

Cited By (21)

Similar Records

Related Subjects