Theory of magnetic 3 d transition metal dopants in gallium nitride

Schultz, Peter A.; Edwards, Arthur H.; Van Ginhoven, Renee M.; Hjalmarson, Harold P.; Mounce, Andrew M.

doi:10.1103/PhysRevB.107.205202

Theory of magnetic $3 d$ transition metal dopants in gallium nitride

Journal Article · Thu May 11 00:00:00 EDT 2023 · Physical Review. B

DOI:https://doi.org/10.1103/PhysRevB.107.205202· OSTI ID:1973280

; Edwards, Arthur H.; Van Ginhoven, Renee M.; Hjalmarson, Harold P.; Mounce, Andrew M.

Not Available

View Journal Article

Research Organization:: Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States). Center for Integrated Nanotechnologies (CINT)

Sponsoring Organization:: US Air Force Office of Scientific Research (AFOSR); USDOE; USDOE Advanced Research Projects Agency - Energy (ARPA-E); USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC)

Grant/Contract Number:: NA0003525

OSTI ID:: 1973280

Alternate ID(s):: OSTI ID: 2311441

Report Number(s):: SAND--2023-04360J; 205202

Journal Information:: Physical Review. B, Journal Name: Physical Review. B Journal Issue: 20 Vol. 107; ISSN 2469-9950; ISSN PRBMDO

Publisher:: American Physical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (65)

Substitutional 3d impurities in silicon: A self-regulating system Zunger, Alex; Lindefelt, U. Solid State Communications, Vol. 45, Issue 4 https://doi.org/10.1016/0038-1098(83)90892-X	journal	January 1983
Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory Fuchs, Martin; Scheffler, Matthias Computer Physics Communications, Vol. 119, Issue 1 https://doi.org/10.1016/S0010-4655(98)00201-X	journal	June 1999
Mn-related absorption and PL bands in GaN grown by metal organic vapor phase epitaxy Korotkov, R. Y.; Gregie, J. M.; Wessels, B. W. Physica B: Condensed Matter, Vol. 308-310 https://doi.org/10.1016/S0921-4526(01)00660-3	journal	December 2001
Self-interaction effects in (Ga,Mn)As and (Ga,Mn)N Filippetti, Alessio; Spaldin, Nicola A.; Sanvito, Stefano Chemical Physics, Vol. 309, Issue 1 https://doi.org/10.1016/j.chemphys.2004.02.023	journal	February 2005
Electronic structure of transition metal ions in GaN and AlN: Comparing GGA+U with experiment Zakrzewski, T.; Boguslawski, P. Journal of Alloys and Compounds, Vol. 664 https://doi.org/10.1016/j.jallcom.2015.12.258	journal	April 2016
Modeling charged defects inside density functional theory band gaps Schultz, Peter A.; Edwards, Arthur H. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 327 https://doi.org/10.1016/j.nimb.2013.09.046	journal	May 2014
Local atomic structure around Mn ions in GaN:Mn thin films: Quantitative XANES analysis Smolentsev, Nikolay; Smolentsev, Grigory; Wei, Shiqiang Physica B: Condensed Matter, Vol. 406, Issue 14 https://doi.org/10.1016/j.physb.2011.04.041	journal	July 2011
Manipulating Mn–Mgk cation complexes to control the charge- and spin-state of Mn in GaN Devillers, Thibaut; Rovezzi, Mauro; Szwacki, Nevill Gonzalez Scientific Reports, Vol. 2, Issue 1 https://doi.org/10.1038/srep00722	journal	October 2012
Infrared luminescence of residual iron deep level acceptors in gallium nitride (GaN) epitaxial layers Baur, J.; Maier, K.; Kunzer, M. Applied Physics Letters, Vol. 64, Issue 7 https://doi.org/10.1063/1.111003	journal	February 1994
Determination of the GaN/AlN band offset via the (‐/0) acceptor level of iron Baur, J.; Maier, K.; Kunzer, M. Applied Physics Letters, Vol. 65, Issue 17 https://doi.org/10.1063/1.112764	journal	October 1994
Photoluminescence of residual transition metal impurities in GaN Baur, J.; Kaufmann, U.; Kunzer, M. Applied Physics Letters, Vol. 67, Issue 8 https://doi.org/10.1063/1.114987	journal	August 1995
Optical properties of the deep Mn acceptor in GaN:Mn Korotkov, R. Y.; Gregie, J. M.; Wessels, B. W. Applied Physics Letters, Vol. 80, Issue 10 https://doi.org/10.1063/1.1456544	journal	March 2002
Electrical and optical properties of Cr and Fe implanted n -GaN Polyakov, A. Y.; Smirnov, N. B.; Govorkov, A. V. Journal of Applied Physics, Vol. 93, Issue 9 https://doi.org/10.1063/1.1565677	journal	May 2003
First-principles calculations for defects and impurities: Applications to III-nitrides Van de Walle, Chris G.; Neugebauer, Jörg Journal of Applied Physics, Vol. 95, Issue 8 https://doi.org/10.1063/1.1682673	journal	April 2004
Optical properties of Mn4+ ions in GaN:Mn codoped with Mg acceptors Han, B.; Korotkov, R. Y.; Wessels, B. W. Applied Physics Letters, Vol. 84, Issue 26 https://doi.org/10.1063/1.1766082	journal	June 2004
Optical investigation of electronic states of Mn4+ ions in p-type GaN Han, B.; Wessels, B. W.; Ulmer, M. P. Applied Physics Letters, Vol. 86, Issue 4 https://doi.org/10.1063/1.1853525	journal	January 2005
Luminescence properties of defects in GaN Reshchikov, Michael A.; Morkoç, Hadis Journal of Applied Physics, Vol. 97, Issue 6 https://doi.org/10.1063/1.1868059	journal	March 2005
Photoinduced current transient spectroscopy of deep levels and transport mechanisms in iron-doped GaN thin films grown by low pressure-metalorganic vapor phase epitaxy Muret, P.; Pernot, J.; Azize, M. Journal of Applied Physics, Vol. 102, Issue 5 https://doi.org/10.1063/1.2773676	journal	September 2007
Photoluminescence study of the 1.047 eV emission in GaN Pressel, K.; Nilsson, S.; Heitz, R. Journal of Applied Physics, Vol. 79, Issue 6 https://doi.org/10.1063/1.361266	journal	March 1996
Point defects as a test ground for the local density approximation + U theory: Mn, Fe, and V _Ga in GaN Volnianska, O.; Zakrzewski, T.; Boguslawski, P. The Journal of Chemical Physics, Vol. 141, Issue 11 https://doi.org/10.1063/1.4895790	journal	September 2014
Role of Fe impurity complexes in the degradation of GaN/AlGaN high-electron-mobility transistors Puzyrev, Y. S.; Schrimpf, R. D.; Fleetwood, D. M. Applied Physics Letters, Vol. 106, Issue 5 https://doi.org/10.1063/1.4907675	journal	February 2015
Electronic structure and Jahn–Teller effect in GaN:Mn and ZnS:Cr Virot, F.; Hayn, R.; Boukortt, A. Journal of Physics: Condensed Matter, Vol. 23, Issue 2 https://doi.org/10.1088/0953-8984/23/2/025503	journal	December 2010
The E 1– E 2 center in gallium arsenide is the divacancy Schultz, Peter A. Journal of Physics: Condensed Matter, Vol. 27, Issue 7 https://doi.org/10.1088/0953-8984/27/7/075801	journal	January 2015
Designing meaningful density functional theory calculations in materials science—a primer Mattsson, Ann E.; Schultz, Peter A.; Desjarlais, Michael P. Modelling and Simulation in Materials Science and Engineering, Vol. 13, Issue 1 https://doi.org/10.1088/0965-0393/13/1/R01	journal	November 2004
Simple intrinsic defects in gallium arsenide Schultz, Peter A.; von Lilienfeld, O. Anatole Modelling and Simulation in Materials Science and Engineering, Vol. 17, Issue 8 https://doi.org/10.1088/0965-0393/17/8/084007	journal	November 2009
Computational study of first-row transition metals in monodoped 4H-SiC Wolfe, Timothy S.; Van Ginhoven, Renee M.; Strachan, Alejandro Modelling and Simulation in Materials Science and Engineering, Vol. 29, Issue 5 https://doi.org/10.1088/1361-651X/abf486	journal	May 2021
One-Particle Properties of an Inhomogeneous Interacting Electron Gas Sham, L. J.; Kohn, W. Physical Review, Vol. 145, Issue 2 https://doi.org/10.1103/PhysRev.145.561	journal	May 1966
Theoretical study of intrinsic defects in cubic silicon carbide 3 C -SiC Schultz, Peter A.; Van Ginhoven, Renee M.; Edwards, Arthur H. Physical Review B, Vol. 103, Issue 19 https://doi.org/10.1103/PhysRevB.103.195202	journal	May 2021
Electronic structure of intrinsic defects in c -gallium nitride: Density functional theory study without the jellium approximation Edwards, Arthur H.; Schultz, Peter A.; Dobzynski, Richard M. Physical Review B, Vol. 105, Issue 23 https://doi.org/10.1103/PhysRevB.105.235110	journal	June 2022
Self-interaction correction to density-functional approximations for many-electron systems Perdew, J. P.; Zunger, Alex Physical Review B, Vol. 23, Issue 10, p. 5048-5079 https://doi.org/10.1103/PhysRevB.23.5048	journal	May 1981
Nonlinear ionic pseudopotentials in spin-density-functional calculations Louie, Steven G.; Froyen, Sverre; Cohen, Marvin L. Physical Review B, Vol. 26, Issue 4 https://doi.org/10.1103/PhysRevB.26.1738	journal	August 1982
Absorption, Reflectance, and Luminescence of GaN Epitaxial Layers Dingle, R.; Sell, D. D.; Stokowski, S. E. Physical Review B, Vol. 4, Issue 4 https://doi.org/10.1103/PhysRevB.4.1211	journal	August 1971
Generalized norm-conserving pseudopotentials Hamann, D. R. Physical Review B, Vol. 40, Issue 5 https://doi.org/10.1103/PhysRevB.40.2980	journal	August 1989
Efficient pseudopotentials for plane-wave calculations. II. Operators for fast iterative diagonalization Troullier, N.; Martins, José Luriaas Physical Review B, Vol. 43, Issue 11 https://doi.org/10.1103/PhysRevB.43.8861	journal	April 1991
Temperature-dependent optical band gap of the metastable zinc-blende structure β-GaN Ramírez-Flores, G.; Navarro-Contreras, H.; Lastras-Martínez, A. Physical Review B, Vol. 50, Issue 12 https://doi.org/10.1103/PhysRevB.50.8433	journal	September 1994
Excited states of Fe 3 + in GaN Heitz, R.; Maxim, P.; Eckey, L. Physical Review B, Vol. 55, Issue 7 https://doi.org/10.1103/PhysRevB.55.4382	journal	February 1997
Local electrostatic moments and periodic boundary conditions Schultz, Peter A. Physical Review B, Vol. 60, Issue 3 https://doi.org/10.1103/PhysRevB.60.1551	journal	July 1999
Transition metal defects in group-III nitrides: An ab initio calculation of hyperfine interactions and optical transitions Gerstmann, U.; Blumenau, A. T.; Overhof, H. Physical Review B, Vol. 63, Issue 7 https://doi.org/10.1103/PhysRevB.63.075204	journal	January 2001
Ferromagnetism of magnetic semiconductors: Zhang-Rice limit Dietl, T.; Matsukura, F.; Ohno, H. Physical Review B, Vol. 66, Issue 3 https://doi.org/10.1103/PhysRevB.66.033203	journal	July 2002
Electronic structure and spin polarization of Mn x Ga 1 − x N Kronik, Leeor; Jain, Manish; Chelikowsky, James R. Physical Review B, Vol. 66, Issue 4 https://doi.org/10.1103/PhysRevB.66.041203	journal	July 2002
Electronic structure and magnetism of Mn-doped GaN Sanyal, B.; Bengone, O.; Mirbt, S. Physical Review B, Vol. 68, Issue 20 https://doi.org/10.1103/PhysRevB.68.205210	journal	November 2003
On-site Coulomb interaction and the magnetism of (GaMn)N and (GaMn)As Sandratskii, L. M.; Bruno, P.; Kudrnovský, J. Physical Review B, Vol. 69, Issue 19 https://doi.org/10.1103/PhysRevB.69.195203	journal	May 2004
Neutral Mn acceptor in bulk GaN in high magnetic fields Wolos, A.; Wysmolek, A.; Kaminska, M. Physical Review B, Vol. 70, Issue 24 https://doi.org/10.1103/PhysRevB.70.245202	journal	December 2004
Jahn-Teller distortion and ferromagnetism in the dilute magnetic semiconductors GaAs:Mn and cubic GaN:Mn Luo, Xuan; Martin, Richard M. Physical Review B, Vol. 72, Issue 3 https://doi.org/10.1103/PhysRevB.72.035212	journal	July 2005
Fermi-level effects on the electronic structure and magnetic couplings in (Ga,Mn)N Bogusławski, P.; Bernholc, J. Physical Review B, Vol. 72, Issue 11 https://doi.org/10.1103/PhysRevB.72.115208	journal	September 2005
Structural and electronic properties of Fe 3 + and Fe 2 + centers in GaN from optical and EPR experiments Malguth, E.; Hoffmann, A.; Gehlhoff, W. Physical Review B, Vol. 74, Issue 16 https://doi.org/10.1103/PhysRevB.74.165202	journal	October 2006
Neutral and charged embedded clusters of Mn in doped GaN from first principles Cui, X. Y.; Delley, B.; Freeman, A. J. Physical Review B, Vol. 76, Issue 4 https://doi.org/10.1103/PhysRevB.76.045201	journal	July 2007
Structure and band gaps of Ga-(V) semiconductors: The challenge of Ga pseudopotentials von Lilienfeld, O. Anatole; Schultz, Peter A. Physical Review B, Vol. 77, Issue 11 https://doi.org/10.1103/PhysRevB.77.115202	journal	March 2008
Unraveling the Jahn-Teller effect in Mn-doped GaN using the Heyd-Scuseria-Ernzerhof hybrid functional Stroppa, A.; Kresse, G. Physical Review B, Vol. 79, Issue 20 https://doi.org/10.1103/PhysRevB.79.201201	journal	May 2009
Structural and paramagnetic properties of dilute Ga 1 − x Mn x N Stefanowicz, Wiktor; Sztenkiel, Dariusz; Faina, Bogdan Physical Review B, Vol. 81, Issue 23 https://doi.org/10.1103/PhysRevB.81.235210	journal	June 2010
Bound states of the Fe impurity in wurtzite GaN from hybrid density-functional calculations Alippi, Paola; Filippone, F.; Mattioli, G. Physical Review B, Vol. 84, Issue 3 https://doi.org/10.1103/PhysRevB.84.033201	journal	July 2011
Experimental probing of exchange interactions between localized spins in the dilute magnetic insulator (Ga,Mn)N Bonanni, A.; Sawicki, M.; Devillers, T. Physical Review B, Vol. 84, Issue 3 https://doi.org/10.1103/PhysRevB.84.035206	journal	July 2011
Blue luminescence and Zn acceptor in GaN Demchenko, D. O.; Reshchikov, M. A. Physical Review B, Vol. 88, Issue 11 https://doi.org/10.1103/PhysRevB.88.115204	journal	September 2013
Discriminating a deep gallium antisite defect from shallow acceptors in GaAs using supercell calculations Schultz, Peter A. Physical Review B, Vol. 93, Issue 12 https://doi.org/10.1103/PhysRevB.93.125201	journal	March 2016
Resonant optical spectroscopy and coherent control of C r 4 + spin ensembles in SiC and GaN Koehl, William F.; Diler, Berk; Whiteley, Samuel J. Physical Review B, Vol. 95, Issue 3 https://doi.org/10.1103/PhysRevB.95.035207	journal	January 2017
Electrical and optical properties of iron in GaN, AlN, and InN Wickramaratne, Darshana; Shen, Jimmy-Xuan; Dreyer, Cyrus E. Physical Review B, Vol. 99, Issue 20 https://doi.org/10.1103/PhysRevB.99.205202	journal	May 2019
What is the Valence of Mn in Ga 1 − x Mn x N ? Nelson, Ryky; Berlijn, Tom; Moreno, Juana Physical Review Letters, Vol. 115, Issue 19 https://doi.org/10.1103/PhysRevLett.115.197203	journal	November 2015
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
Charged Local Defects in Extended Systems Schultz, Peter A. Physical Review Letters, Vol. 84, Issue 9 https://doi.org/10.1103/PhysRevLett.84.1942	journal	February 2000
Theory of Defect Levels and the “Band Gap Problem” in Silicon Schultz, Peter A. Physical Review Letters, Vol. 96, Issue 24 https://doi.org/10.1103/PhysRevLett.96.246401	journal	June 2006
Control of hole localization in magnetic semiconductors by axial strain Raebiger, Hannes; Bae, Soungmin; Echeverría-Arrondo, Carlos Physical Review Materials, Vol. 2, Issue 2 https://doi.org/10.1103/PhysRevMaterials.2.024402	journal	February 2018
The quest for dilute ferromagnetism in semiconductors: Guides and misguides by theory Zunger, Alex; Lany, Stephan; Raebiger, Hannes Physics, Vol. 3 https://doi.org/10.1103/Physics.3.53	journal	June 2010
Dilute ferromagnetic semiconductors: Physics and spintronic structures Dietl, Tomasz; Ohno, Hideo Reviews of Modern Physics, Vol. 86, Issue 1 https://doi.org/10.1103/RevModPhys.86.187	journal	March 2014
Molecular Orbital Approach to Chemisorption. IV. LCAO Band Structures and the Molecular Unit Cell Messmer, Richard P.; McCarroll, Bruce; Singal, Chander M. Journal of Vacuum Science and Technology, Vol. 9, Issue 2 https://doi.org/10.1116/1.1317812	journal	March 1972
Observation of sharp emission lines from Zn-doped GaN Gao, Kang; Aoki, Tomoyuki; Arita, Munetaka Japanese Journal of Applied Physics, Vol. 58, Issue SC https://doi.org/10.7567/1347-4065/ab0cff	journal	May 2019

Similar Records

Theory of the metastable injection-bleached

E 3 c

center in GaAs

Journal Article · Wed Jun 22 20:00:00 EDT 2022 · Physical Review B · OSTI ID:1873610

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY

Theory of magnetic 3 d transition metal dopants in gallium nitride

Citation Formats

References (65)

Similar Records

Related Subjects

Theory of magnetic $3 d$ transition metal dopants in gallium nitride