First-principles calculations of defects and electron–phonon interactions: Seminal contributions of Audrius Alkauskas to the understanding of recombination processes

Zhang, Xie; Turiansky, Mark E.; Razinkovas, Lukas; Maciaszek, Marek; Broqvist, Peter; Yan, Qimin; Lyons, John L.; Dreyer, Cyrus E.; Wickramaratne, Darshana; Gali, Ádám; Pasquarello, Alfredo; Van de Walle, Chris G.

doi:10.1063/5.0205525

Title: First-principles calculations of defects and electron–phonon interactions: Seminal contributions of Audrius Alkauskas to the understanding of recombination processes

Journal Article · 17 April 2024 · Journal of Applied Physics

DOI: https://doi.org/10.1063/5.0205525 · OSTI ID:2439662

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Northwestern Polytechnical University, Xi’an (China); University of California Santa Barbara
University of California, Santa Barbara, CA (United States)
Center for Physical Sciences and Technology (FTMC) (Lithuania); University of Oslo (Norway)
Center for Physical Sciences and Technology (FTMC) (Lithuania); Warsaw University of Technology (Poland)
Uppsala University (Sweden)
Northeastern University, Boston, MA (United States)
US Naval Research Laboratory, Washington, DC (United States)
Flatiron Institute, New York, NY (United States); Stony Brook University, NY (United States)
HUN-REN Wigner Research Centre for Physics, Budapest (Hungary); Budapest University of Technology and Economics (Hungary); MTA-WFK Lendület “Momentum” Semiconductor Nanostructures Research Group, Budapest (Hungary)
Ecole Polytechnique Federale Lausanne (EPFL) (Switzerland)

First-principles calculations of defects and electron–phonon interactions play a critical role in the design and optimization of materials for electronic and optoelectronic devices. The late Audrius Alkauskas made seminal contributions to developing rigorous first-principles methodologies for the computation of defects and electron–phonon interactions, especially in the context of understanding the fundamental mechanisms of carrier recombination in semiconductors. Alkauskas was also a pioneer in the field of quantum defects, helping to build a first-principles understanding of the prototype nitrogen-vacancy center in diamond, as well as identifying novel defects. Here, we describe the important contributions made by Alkauskas and his collaborators and outline fruitful research directions that Alkauskas would have been keen to pursue. Audrius Alkauskas’ scientific achievements and insights highlighted in this article will inspire and guide future developments and advances in the field.

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Research Organization:: University of California, Santa Barbara, CA (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0010689; SC0012704

OSTI ID:: 2439662

Journal Information:: Journal of Applied Physics, Journal Name: Journal of Applied Physics Journal Issue: 15 Vol. 135; ISSN 0021-8979

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

References (99)

A hybrid functional scheme for defect levels and band alignments at semiconductor-oxide interfaces: Hybrid functional scheme for defect levels and band alignments Broqvist, Peter; Alkauskas, Audrius; Pasquarello, Alfredo physica status solidi (a), Vol. 207, Issue 2 https://doi.org/10.1002/pssa.200982444	journal	January 2010
Defect levels through hybrid density functionals: Insights and applications Alkauskas, Audrius; Broqvist, Peter; Pasquarello, Alfredo physica status solidi (b), Vol. 248, Issue 4 https://doi.org/10.1002/pssb.201046195	journal	March 2011
Calculation of nonradiative multiphonon capture coefficients and ionization rates for neutral centres according to the static coupling scheme: I. Theory Pässler, R. physica status solidi (b), Vol. 68, Issue 1 https://doi.org/10.1002/pssb.2220680105	journal	March 1975
Density functional theory and the band gap problem Perdew, John P. International Journal of Quantum Chemistry, Vol. 28, Issue S19 https://doi.org/10.1002/qua.560280846	journal	March 1985
Electron and Hole Capture Cross-Sections of Fe Acceptors in GaN:Fe Epitaxially Grown on Sapphire Aggerstam, T.; Pinos, A.; Marcinkevičius, S. Journal of Electronic Materials, Vol. 36, Issue 12 https://doi.org/10.1007/s11664-007-0202-9	journal	September 2007
Nonrad: Computing nonradiative capture coefficients from first principles Turiansky, Mark E.; Alkauskas, Audrius; Engel, Manuel Computer Physics Communications, Vol. 267 https://doi.org/10.1016/j.cpc.2021.108056	journal	October 2021
Alignment of hydrogen-related defect levels at the interface Alkauskas, Audrius; Pasquarello, Alfredo Physica B: Condensed Matter, Vol. 401-402 https://doi.org/10.1016/j.physb.2007.09.018	journal	December 2007
Effect of improved band-gap description in density functional theory on defect energy levels in -quartz Alkauskas, Audrius; Pasquarello, Alfredo Physica B: Condensed Matter, Vol. 401-402 https://doi.org/10.1016/j.physb.2007.09.048	journal	December 2007
Bright UV Single Photon Emission at Point Defects in h -BN Bourrellier, Romain; Meuret, Sophie; Tararan, Anna Nano Letters, Vol. 16, Issue 7 https://doi.org/10.1021/acs.nanolett.6b01368	journal	June 2016
Robust Multicolor Single Photon Emission from Point Defects in Hexagonal Boron Nitride Tran, Toan Trong; Elbadawi, Christopher; Totonjian, Daniel ACS Nano, Vol. 10, Issue 8 https://doi.org/10.1021/acsnano.6b03602	journal	July 2016
Optical Signatures of Quantum Emitters in Suspended Hexagonal Boron Nitride Exarhos, Annemarie L.; Hopper, David A.; Grote, Richard R. ACS Nano, Vol. 11, Issue 3 https://doi.org/10.1021/acsnano.7b00665	journal	February 2017
Color Centers in Hexagonal Boron Nitride Monolayers: A Group Theory and Ab Initio Analysis Abdi, Mehdi; Chou, Jyh-Pin; Gali, Adam ACS Photonics, Vol. 5, Issue 5 https://doi.org/10.1021/acsphotonics.7b01442	journal	April 2018
Generating Function Approach to the Calculation of Spectral Band Shapes of Free-Base Chlorin Including Duschinsky and Herzberg–Teller Effects Borrelli, Raffaele; Capobianco, Amedeo; Peluso, Andrea The Journal of Physical Chemistry A, Vol. 116, Issue 40 https://doi.org/10.1021/jp307887s	journal	October 2012
Quantum emission from hexagonal boron nitride monolayers Tran, Toan Trong; Bray, Kerem; Ford, Michael J. Nature Nanotechnology, Vol. 11, Issue 1 https://doi.org/10.1038/nnano.2015.242	journal	October 2015
Magnetic-field-dependent quantum emission in hexagonal boron nitride at room temperature Exarhos, Annemarie L.; Hopper, David A.; Patel, Raj N. Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-018-08185-8	journal	January 2019
Robust all-optical single-shot readout of nitrogen-vacancy centers in diamond Irber, Dominik M.; Poggiali, Francesco; Kong, Fei Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-020-20755-3	journal	January 2021
High-fidelity single-shot readout of single electron spin in diamond with spin-to-charge conversion Zhang, Qi; Guo, Yuhang; Ji, Wentao Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-21781-5	journal	March 2021
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
Spinning up quantum defects in 2D materials Turiansky, M. E.; Alkauskas, A.; Van de Walle, C. G. Nature Materials, Vol. 19, Issue 5 https://doi.org/10.1038/s41563-020-0668-x	journal	April 2020
Minimizing hydrogen vacancies to enable highly efficient hybrid perovskites Zhang, Xie; Shen, Jimmy-Xuan; Turiansky, Mark E. Nature Materials, Vol. 20, Issue 7 https://doi.org/10.1038/s41563-021-00986-5	journal	April 2021
Material platforms for spin-based photonic quantum technologies Atatüre, Mete; Englund, Dirk; Vamivakas, Nick Nature Reviews Materials, Vol. 3, Issue 5 https://doi.org/10.1038/s41578-018-0008-9	journal	April 2018
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
Computational design of quantum defects in two-dimensional materials Ping, Yuan; Smart, Tyler J. Nature Computational Science, Vol. 1, Issue 10 https://doi.org/10.1038/s43588-021-00140-w	journal	October 2021
Upper limit to the photovoltaic efficiency of imperfect crystals from first principles Kim, Sunghyun; Márquez, José A.; Unold, Thomas Energy & Environmental Science, Vol. 13, Issue 5 https://doi.org/10.1039/D0EE00291G	journal	January 2020
The Franck‐Condon Principle and Its Application to Crystals Lax, Melvin The Journal of Chemical Physics, Vol. 20, Issue 11 https://doi.org/10.1063/1.1700283	journal	November 1952
Band alignments and defect levels in Si–HfO2 gate stacks: Oxygen vacancy and Fermi-level pinning Broqvist, Peter; Alkauskas, Audrius; Pasquarello, Alfredo Applied Physics Letters, Vol. 92, Issue 13 https://doi.org/10.1063/1.2907704	journal	March 2008
Influence of polarization fields on carrier lifetime and recombination rates in InGaN-based light-emitting diodes David, Aurélien; Grundmann, Michael J. Applied Physics Letters, Vol. 97, Issue 3 https://doi.org/10.1063/1.3462916	journal	July 2010
Rationale for mixing exact exchange with density functional approximations Perdew, John P.; Ernzerhof, Matthias; Burke, Kieron The Journal of Chemical Physics, Vol. 105, Issue 22, p. 9982-9985 https://doi.org/10.1063/1.472933	journal	December 1996
Diffusion-driven and excitation-dependent recombination rate in blue InGaN/GaN quantum well structures Aleksiejūnas, R.; Gelžinytė, K.; Nargelas, S. Applied Physics Letters, Vol. 104, Issue 2 https://doi.org/10.1063/1.4862026	journal	January 2014
Characterization of the deep levels responsible for non-radiative recombination in InGaN/GaN light-emitting diodes Meneghini, M.; la Grassa, M.; Vaccari, S. Applied Physics Letters, Vol. 104, Issue 11 https://doi.org/10.1063/1.4868719	journal	March 2014
Gallium vacancy complexes as a cause of Shockley-Read-Hall recombination in III-nitride light emitters Dreyer, Cyrus E.; Alkauskas, Audrius; Lyons, John L. Applied Physics Letters, Vol. 108, Issue 14 https://doi.org/10.1063/1.4942674	journal	April 2016
Tutorial: Defects in semiconductors—Combining experiment and theory Alkauskas, Audrius; McCluskey, Matthew D.; Van de Walle, Chris G. Journal of Applied Physics, Vol. 119, Issue 18 https://doi.org/10.1063/1.4948245	journal	May 2016
Photoexcited carrier trapping and recombination at Fe centers in GaN Uždavinys, T. K.; Marcinkevičius, S.; Leach, J. H. Journal of Applied Physics, Vol. 119, Issue 21 https://doi.org/10.1063/1.4953219	journal	June 2016
Iron as a source of efficient Shockley-Read-Hall recombination in GaN Wickramaratne, Darshana; Shen, Jimmy-Xuan; Dreyer, Cyrus E. Applied Physics Letters, Vol. 109, Issue 16 https://doi.org/10.1063/1.4964831	journal	October 2016
Evidence of trap-assisted Auger recombination in low radiative efficiency MBE-grown III-nitride LEDs Espenlaub, Andrew C.; Myers, Daniel J.; Young, Erin C. Journal of Applied Physics, Vol. 126, Issue 18 https://doi.org/10.1063/1.5096773	journal	November 2019
Carbon dimer defect as a source of the 4.1 eV luminescence in hexagonal boron nitride Mackoit-Sinkevičienė, M.; Maciaszek, M.; Van de Walle, C. G. Applied Physics Letters, Vol. 115, Issue 21 https://doi.org/10.1063/1.5124153	journal	November 2019
Material platforms for defect qubits and single-photon emitters Zhang, Gang; Cheng, Yuan; Chou, Jyh-Pin Applied Physics Reviews, Vol. 7, Issue 3 https://doi.org/10.1063/5.0006075	journal	September 2020
Defect tolerance in halide perovskites: A first-principles perspective Zhang, Xie; Turiansky, Mark E.; Shen, Jimmy-Xuan Journal of Applied Physics, Vol. 131, Issue 9 https://doi.org/10.1063/5.0083686	journal	March 2022
A renaming proposal: “The Auger–Meitner effect” Matsakis, Demetrios; Coster, Anthea; Laster, Brenda Physics Today, Vol. 72, Issue 9 https://doi.org/10.1063/PT.3.4281	journal	September 2019
Non-radiative transitions in semiconductors Stoneham, A. M. Reports on Progress in Physics, Vol. 44, Issue 12 https://doi.org/10.1088/0034-4885/44/12/001	journal	December 1981
First-principles theory of the luminescence lineshape for the triplet transition in diamond NV centres Alkauskas, Audrius; Buckley, Bob B.; Awschalom, David D. New Journal of Physics, Vol. 16, Issue 7 https://doi.org/10.1088/1367-2630/16/7/073026	journal	July 2014
Room temperature coherent manipulation of single-spin qubits in silicon carbide with a high readout contrast Li, Qiang; Wang, Jun-Feng; Yan, Fei-Fei National Science Review https://doi.org/10.1093/nsr/nwab122	journal	July 2021
Theory of light absorption and non-radiative transitions in F-centres Huang, Kun; Rhys, Avril Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, Vol. 204, Issue 1078, p. 406-423 https://doi.org/10.1098/rspa.1950.0184	journal	December 1950
Studies of the Jahn-Teller effect .II. The dynamical problem Longuet-Higgins, Hugh Christopher; Öpik, U.; Lecorney Pryce, Maurice Henry Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, Vol. 244, Issue 1236, p. 1-16 https://doi.org/10.1098/rspa.1958.0022	journal	February 1958
Probing the Optical Dynamics of Quantum Emitters in Hexagonal Boron Nitride Patel, Raj N.; Hopper, David A.; Gusdorff, Jordan A. PRX Quantum, Vol. 3, Issue 3 https://doi.org/10.1103/PRXQuantum.3.030331	journal	September 2022
Electron-Hole Recombination in Germanium Hall, R. N. Physical Review, Vol. 87, Issue 2 https://doi.org/10.1103/PhysRev.87.387	journal	July 1952
Statistics of the Recombinations of Holes and Electrons Shockley, W.; Read, W. T. Physical Review, Vol. 87, Issue 5 https://doi.org/10.1103/PhysRev.87.835	journal	September 1952
Charge-state dynamics during excitation and depletion of the nitrogen-vacancy center in diamond Hacquebard, Luke; Childress, Lilian Physical Review A, Vol. 97, Issue 6 https://doi.org/10.1103/PhysRevA.97.063408	journal	June 2018
Anharmonic lattice relaxation during nonradiative carrier capture Kim, Sunghyun; Hood, Samantha N.; Walsh, Aron Physical Review B, Vol. 100, Issue 4 https://doi.org/10.1103/PhysRevB.100.041202	journal	July 2019
Finite-size corrections for defect-involving vertical transitions in supercell calculations Gake, Tomoya; Kumagai, Yu; Freysoldt, Christoph Physical Review B, Vol. 101, Issue 2 https://doi.org/10.1103/PhysRevB.101.020102	journal	January 2020
Finite-size corrections of defect energy levels involving ionic polarization Falletta, Stefano; Wiktor, Julia; Pasquarello, Alfredo Physical Review B, Vol. 102, Issue 4 https://doi.org/10.1103/PhysRevB.102.041115	journal	July 2020
Radiative capture rates at deep defects from electronic structure calculations Dreyer, Cyrus E.; Alkauskas, Audrius; Lyons, John L. Physical Review B, Vol. 102, Issue 8 https://doi.org/10.1103/PhysRevB.102.085305	journal	August 2020
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
Towards ab initio identification of paramagnetic substitutional carbon defects in hexagonal boron nitride acting as quantum bits Auburger, Philipp; Gali, Adam Physical Review B, Vol. 104, Issue 7 https://doi.org/10.1103/PhysRevB.104.075410	journal	August 2021
Photoionization of negatively charged NV centers in diamond: Theory and ab initio calculations Razinkovas, Lukas; Maciaszek, Marek; Reinhard, Friedemann Physical Review B, Vol. 104, Issue 23 https://doi.org/10.1103/PhysRevB.104.235301	journal	December 2021
Ab initio and group theoretical study of properties of a carbon trimer defect in hexagonal boron nitride Golami, Omid; Sharman, Kenneth; Ghobadi, Roohollah Physical Review B, Vol. 105, Issue 18 https://doi.org/10.1103/PhysRevB.105.184101	journal	May 2022
Finite-size corrections to defect energetics along one-dimensional configuration coordinate Kumagai, Yu Physical Review B, Vol. 107, Issue 22 https://doi.org/10.1103/PhysRevB.107.L220101	journal	June 2023
Point defects in hexagonal boron nitride. I. EPR, thermoluminescence, and thermally-stimulated-current measurements Katzir, A.; Suss, J. T.; Zunger, A. Physical Review B, Vol. 11, Issue 6 https://doi.org/10.1103/PhysRevB.11.2370	journal	March 1975
Nonradiative capture and recombination by multiphonon emission in GaAs and GaP Henry, C. H.; Lang, D. V. Physical Review B, Vol. 15, Issue 2 https://doi.org/10.1103/PhysRevB.15.989	journal	January 1977
Defect levels of dangling bonds in silicon and germanium through hybrid functionals Broqvist, Peter; Alkauskas, Audrius; Pasquarello, Alfredo Physical Review B, Vol. 78, Issue 7 https://doi.org/10.1103/PhysRevB.78.075203	journal	August 2008
Charge state of theO2molecule during silicon oxidation through hybrid functional calculations Alkauskas, Audrius; Broqvist, Peter; Pasquarello, Alfredo Physical Review B, Vol. 78, Issue 16 https://doi.org/10.1103/PhysRevB.78.161305	journal	October 2008
Nuclear tunneling effects of charge transport in rubrene, tetracene, and pentacene Nan, Guangjun; Yang, Xiaodi; Wang, Linjun Physical Review B, Vol. 79, Issue 11 https://doi.org/10.1103/PhysRevB.79.115203	journal	March 2009
Hybrid-functional calculations with plane-wave basis sets: Effect of singularity correction on total energies, energy eigenvalues, and defect energy levels Broqvist, Peter; Alkauskas, Audrius; Pasquarello, Alfredo Physical Review B, Vol. 80, Issue 8 https://doi.org/10.1103/PhysRevB.80.085114	journal	August 2009
A hybrid density functional study of lithium in ZnO: Stability, ionization levels, and diffusion Carvalho, A.; Alkauskas, A.; Pasquarello, Alfredo Physical Review B, Vol. 80, Issue 19 https://doi.org/10.1103/PhysRevB.80.195205	journal	November 2009
Defect levels of carbon-related defects at the SiC/SiO 2 interface from hybrid functionals Devynck, Fabien; Alkauskas, Audrius; Broqvist, Peter Physical Review B, Vol. 83, Issue 19 https://doi.org/10.1103/PhysRevB.83.195319	journal	May 2011
Band-edge problem in the theoretical determination of defect energy levels: The O vacancy in ZnO as a benchmark case Alkauskas, Audrius; Pasquarello, Alfredo Physical Review B, Vol. 84, Issue 12 https://doi.org/10.1103/PhysRevB.84.125206	journal	September 2011
Charge transition levels of carbon-, oxygen-, and hydrogen-related defects at the SiC/SiO2interface through hybrid functionals Devynck, Fabien; Alkauskas, Audrius; Broqvist, Peter Physical Review B, Vol. 84, Issue 23 https://doi.org/10.1103/PhysRevB.84.235320	journal	December 2011
Ab initio study of the split silicon-vacancy defect in diamond: Electronic structure and related properties Gali, Adam; Maze, Jeronimo R. Physical Review B, Vol. 88, Issue 23 https://doi.org/10.1103/PhysRevB.88.235205	journal	December 2013
Electronic structure of the negatively charged silicon-vacancy center in diamond Rogers, Lachlan J.; Jahnke, Kay D.; Doherty, Marcus W. Physical Review B, Vol. 89, Issue 23 https://doi.org/10.1103/PhysRevB.89.235101	journal	June 2014
First-principles theory of nonradiative carrier capture via multiphonon emission Alkauskas, Audrius; Yan, Qimin; Van de Walle, Chris G. Physical Review B, Vol. 90, Issue 7 https://doi.org/10.1103/PhysRevB.90.075202	journal	August 2014
Comparative study of ab initio nonradiative recombination rate calculations under different formalisms Shi, Lin; Xu, Ke; Wang, Lin-Wang Physical Review B, Vol. 91, Issue 20 https://doi.org/10.1103/PhysRevB.91.205315	journal	May 2015
Role of excited states in Shockley-Read-Hall recombination in wide-band-gap semiconductors Alkauskas, Audrius; Dreyer, Cyrus E.; Lyons, John L. Physical Review B, Vol. 93, Issue 20 https://doi.org/10.1103/PhysRevB.93.201304	journal	May 2016
Comment on “Comparative study of ab initio nonradiative recombination rate calculations under different formalisms” Wickramaratne, Darshana; Shen, Jimmy-Xuan; Alkauskas, Audrius Physical Review B, Vol. 97, Issue 7 https://doi.org/10.1103/PhysRevB.97.077301	journal	February 2018
Reply to “Comment on ‘Comparative study of ab initio nonradiative recombination rate calculations under different formalisms’ ” Shi, Lin; Xu, Ke; Wang, Lin-Wang Physical Review B, Vol. 97, Issue 7 https://doi.org/10.1103/PhysRevB.97.077302	journal	February 2018
Native point defects and impurities in hexagonal boron nitride Weston, L.; Wickramaratne, D.; Mackoit, M. Physical Review B, Vol. 97, Issue 21 https://doi.org/10.1103/PhysRevB.97.214104	journal	June 2018
Vibrational modes of negatively charged silicon-vacancy centers in diamond from ab initio calculations Londero, Elisa; Thiering, Gergő; Razinkovas, Lukas Physical Review B, Vol. 98, Issue 3 https://doi.org/10.1103/PhysRevB.98.035306	journal	July 2018
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
Defect Energy Levels in Density Functional Calculations: Alignment and Band Gap Problem Alkauskas, Audrius; Broqvist, Peter; Pasquarello, Alfredo Physical Review Letters, Vol. 101, Issue 4 https://doi.org/10.1103/PhysRevLett.101.046405	journal	July 2008
Band Offsets at Semiconductor-Oxide Interfaces from Hybrid Density-Functional Calculations Alkauskas, Audrius; Broqvist, Peter; Devynck, Fabien Physical Review Letters, Vol. 101, Issue 10 https://doi.org/10.1103/PhysRevLett.101.106802	journal	September 2008
Ab initio Calculations of Deep-Level Carrier Nonradiative Recombination Rates in Bulk Semiconductors Shi, Lin; Wang, Lin-Wang Physical Review Letters, Vol. 109, Issue 24 https://doi.org/10.1103/PhysRevLett.109.245501	journal	December 2012
First-Principles Calculations of Luminescence Spectrum Line Shapes for Defects in Semiconductors: The Example of GaN and ZnO Alkauskas, Audrius; Lyons, John L.; Steiauf, Daniel Physical Review Letters, Vol. 109, Issue 26 https://doi.org/10.1103/PhysRevLett.109.267401	journal	December 2012
Phonon-Induced Population Dynamics and Intersystem Crossing in Nitrogen-Vacancy Centers Goldman, M. L.; Sipahigil, A.; Doherty, M. W. Physical Review Letters, Vol. 114, Issue 14 https://doi.org/10.1103/PhysRevLett.114.145502	journal	April 2015
Dangling Bonds in Hexagonal Boron Nitride as Single-Photon Emitters Turiansky, Mark E.; Alkauskas, Audrius; Bassett, Lee C. Physical Review Letters, Vol. 123, Issue 12 https://doi.org/10.1103/PhysRevLett.123.127401	journal	September 2019
Origin of Efficiency Enhancement by Lattice Expansion in Hybrid-Perovskite Solar Cells Zhang, Xie; Wei, Su-Huai Physical Review Letters, Vol. 128, Issue 13 https://doi.org/10.1103/PhysRevLett.128.136401	journal	March 2022
Trap-Assisted Auger-Meitner Recombination from First Principles Zhao, Fangzhou; Turiansky, Mark E.; Alkauskas, Audrius Physical Review Letters, Vol. 131, Issue 5 https://doi.org/10.1103/PhysRevLett.131.056402	journal	August 2023
The Twelve-Line 1.682 eV Luminescence Center in Diamond and the Vacancy-Silicon Complex Goss, J. P.; Jones, R.; Breuer, S. J. Physical Review Letters, Vol. 77, Issue 14 https://doi.org/10.1103/PhysRevLett.77.3041	journal	September 1996
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
Thermodynamics of carbon point defects in hexagonal boron nitride Maciaszek, Marek; Razinkovas, Lukas; Alkauskas, Audrius Physical Review Materials, Vol. 6, Issue 1 https://doi.org/10.1103/PhysRevMaterials.6.014005	journal	January 2022
Carbon trimer as a 2 eV single-photon emitter candidate in hexagonal boron nitride: A first-principles study Li, Kejun; Smart, Tyler J.; Ping, Yuan Physical Review Materials, Vol. 6, Issue 4 https://doi.org/10.1103/PhysRevMaterials.6.L042201	journal	April 2022
Measurement and Control of Single Nitrogen-Vacancy Center Spins above 600 K Toyli, D. M.; Christle, D. J.; Alkauskas, A. Physical Review X, Vol. 2, Issue 3 https://doi.org/10.1103/PhysRevX.2.031001	journal	July 2012
Interaction of Normal Modes with Electron Traps Markham, Jordan J. Reviews of Modern Physics, Vol. 31, Issue 4 https://doi.org/10.1103/RevModPhys.31.956	journal	October 1959
The density functional formalism, its applications and prospects Jones, R. O.; Gunnarsson, O. Reviews of Modern Physics, Vol. 61, Issue 3 https://doi.org/10.1103/RevModPhys.61.689	journal	July 1989
Nobel Lecture: Quasielectric fields and band offsets: teaching electrons new tricks Kroemer, Herbert Reviews of Modern Physics, Vol. 73, Issue 3 https://doi.org/10.1103/RevModPhys.73.783	journal	October 2001
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
Application of the Method of Generating Function to Radiative and Non-Radiative Transitions of a Trapped Electron in a Crystal Kubo, Ryogo; Toyozawa, Yutaka Progress of Theoretical Physics, Vol. 13, Issue 2 https://doi.org/10.1143/PTP.13.160	journal	February 1955
First-Principles Calculations of Point Defects for Quantum Technologies Dreyer, Cyrus E.; Alkauskas, Audrius; Lyons, John L. Annual Review of Materials Research, Vol. 48, Issue 1 https://doi.org/10.1146/annurev-matsci-070317-124453	journal	July 2018
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
Quantum defects by design Bassett, Lee C.; Alkauskas, Audrius; Exarhos, Annemarie L. Nanophotonics, Vol. 8, Issue 11 https://doi.org/10.1515/nanoph-2019-0211	journal	October 2019
Calcium as a nonradiative recombination center in InGaN Shen, Jimmy-Xuan; Wickramaratne, Darshana; Dreyer, Cyrus E. Applied Physics Express, Vol. 10, Issue 2 https://doi.org/10.7567/APEX.10.021001	journal	January 2017

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36 MATERIALS SCIENCE
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Title: First-principles calculations of defects and electron–phonon interactions: Seminal contributions of Audrius Alkauskas to the understanding of recombination processes

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