Doping Rules and Doping Prototypes in A2BO4 Spinel Oxides

Paudel, Tula R.; Zakutayev, Andriy; Lany, Stephan; d'Avezac, Mayeul; Zunger, Alex

doi:10.1002/adfm.201101469

Title: Doping Rules and Doping Prototypes in A2BO4 Spinel Oxides

Journal Article · Mon Oct 24 00:00:00 EDT 2011 · Advanced Functional Materials

DOI:https://doi.org/10.1002/adfm.201101469· OSTI ID:1381520

Paudel, Tula R.; Zakutayev, Andriy; Lany, Stephan; d'Avezac, Mayeul; Zunger, Alex

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for Inverse Design (CID)

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

DOE Contract Number:: AC36-08GO28308

OSTI ID:: 1381520

Journal Information:: Advanced Functional Materials, Vol. 21, Issue 23; Related Information: CID partners with the National Renewable Energy Laboratory (lead); Colorado School of Mines; Northwestern University; Oregon State University; SLAC National Accelerator Laboratory; University of Colorado; ISSN 1616-301X

Publisher:: Wiley

Country of Publication:: United States

Language:: English

References (59)

New oxide phase with wide band gap and high electroconductivity, MgIn ₂ O ₄ Ueda, Naoyuki; Omata, Takahisa; Hikuma, Naoko Applied Physics Letters, Vol. 61, Issue 16 https://doi.org/10.1063/1.108374	journal	October 1992
New oxide phase with wide band gap and high electroconductivity CdGa ₂ O ₄ spinel Omata, Takahisa; Ueda, Naoyuki; Hikuma, Naoko Applied Physics Letters, Vol. 62, Issue 5 https://doi.org/10.1063/1.108891	journal	February 1993
Synthesis and characterization of transparent conducting oxide cobalt–nickel spinel films Windisch, Charles F.; Ferris, Kim F.; Exarhos, Gregory J. Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films, Vol. 19, Issue 4 https://doi.org/10.1116/1.1351799	journal	July 2001
Electrical Conductivity and Thermal Expansion of Spinels at Elevated Temperatures Petric, Anthony; Ling, Hang Journal of the American Ceramic Society, Vol. 90, Issue 5 https://doi.org/10.1111/j.1551-2916.2007.01522.x	journal	May 2007
Thermoelectric Properties of the One-Dimensional Cobalt Oxide CaCo2O4 Isobe, Masaaki; Arai, Masao; Takayama-Muromachi, Eiji Journal of Electronic Materials, Vol. 38, Issue 7 https://doi.org/10.1007/s11664-009-0701-y	journal	February 2009
Synthesis and thermoelectric characterization of polycrystalline Ni _1-x Ca _x Co ₂ O ₄ (x=0–0.05) spinel materials Fujishiro, Yoshinobu; Hamamoto, Kouich; Shiono, Osamu Journal of Materials Science: Materials in Electronics, Vol. 15, Issue 12 https://doi.org/10.1023/B:JMSE.0000045297.61233.58	journal	December 2004
Asymmetric cation nonstoichiometry in spinels: Site occupancy in Co $_{2}$ ZnO $_{4}$ and Rh $_{2}$ ZnO $_{4}$ Paudel, Tula R.; Lany, Stephan; d’Avezac, Mayeul Physical Review B, Vol. 84, Issue 6 https://doi.org/10.1103/PhysRevB.84.064109	journal	August 2011
Self-doping of cadmium stannate in the inverse spinel structure Zhang, S. B.; Wei, Su-Huai Applied Physics Letters, Vol. 80, Issue 8 https://doi.org/10.1063/1.1452789	journal	February 2002
Defect Reactions and the Controlling Mechanism in the Sintering of Magnesium Aluminate Spinel Ting, Ching-Jui; Lu, Hong-Yang Journal of the American Ceramic Society, Vol. 82, Issue 4 https://doi.org/10.1111/j.1151-2916.1999.tb01844.x	journal	April 1999
Periodic boundary conditions in ab initio calculations Makov, G.; Payne, M. C. Physical Review B, Vol. 51, Issue 7 https://doi.org/10.1103/PhysRevB.51.4014	journal	February 1995
Transport and band structure studies of crystalline ${ZnRh}_{2} O_{4}$ Mansourian-Hadavi, Negar; Wansom, Supaporn; Perry, Nicola H. Physical Review B, Vol. 81, Issue 7 https://doi.org/10.1103/PhysRevB.81.075112	journal	February 2010
Electronic Structure of Sr₂MoO₄ Hase, Izumi; Ikeda, Shin-Ichi; Shirakawa, Naoki Journal of Low Temperature Physics, Vol. 131, Issue 3/4, p. 269-273 https://doi.org/10.1023/A:1022981220548	journal	January 2003
Accurate prediction of defect properties in density functional supercell calculations Lany, Stephan; Zunger, Alex Modelling and Simulation in Materials Science and Engineering, Vol. 17, Issue 8 https://doi.org/10.1088/0965-0393/17/8/084002	journal	November 2009
A spinel ferrite/hercynite water-splitting redox cycle Scheffe, Jonathan R.; Li, Jianhua; Weimer, Alan W. International Journal of Hydrogen Energy, Vol. 35, Issue 8 https://doi.org/10.1016/j.ijhydene.2010.01.140	journal	April 2010
Anomalous Optical Absorption Limit in InSb Burstein, Elias Physical Review, Vol. 93, Issue 3 https://doi.org/10.1103/PhysRev.93.632	journal	February 1954
ZnRh2O4: A p -type semiconducting oxide with a valence band composed of a low spin state of Rh3+ in a 4d6 configuration Mizoguchi, Hiroshi; Hirano, Masahiro; Fujitsu, Satoru Applied Physics Letters, Vol. 80, Issue 7 https://doi.org/10.1063/1.1450252	journal	February 2002
First-principles study of native defects in ${CdGeAs}_{2}$ Paudel, Tula R.; Lambrecht, Walter R. L. Physical Review B, Vol. 78, Issue 8 https://doi.org/10.1103/PhysRevB.78.085214	journal	August 2008
Dopability, Intrinsic Conductivity, and Nonstoichiometry of Transparent Conducting Oxides Lany, Stephan; Zunger, Alex Physical Review Letters, Vol. 98, Issue 4 https://doi.org/10.1103/PhysRevLett.98.045501	journal	January 2007
ZnIr2O4, a p-type transparent oxide semiconductor in the class of spinel zinc-d6-transition metal oxide Dekkers, Matthijn; Rijnders, Guus; Blank, Dave H. A. Applied Physics Letters, Vol. 90, Issue 2 https://doi.org/10.1063/1.2431548	journal	January 2007
Doping of Co3O4 with lithium by a solid state reaction in air II. Distribution of lithium in the solid solution Zhecheva, E.; Stoyanova, R.; Angelov, S. Materials Chemistry and Physics, Vol. 25, Issue 4 https://doi.org/10.1016/0254-0584(90)90125-T	journal	July 1990
Theoretical Study of the Interstitial Oxygen Atom in Anatase and Rutile TiO ₂ : Electron Trapping and Elongation of the r(O−O) Bond Kamisaka, Hideyuki; Yamashita, Koichi The Journal of Physical Chemistry C, Vol. 115, Issue 16 https://doi.org/10.1021/jp110648q	journal	April 2011
Origins of the doping asymmetry in oxides: Hole doping in NiO versus electron doping in ZnO Lany, Stephan; Osorio-Guillén, Jorge; Zunger, Alex Physical Review B, Vol. 75, Issue 24 https://doi.org/10.1103/PhysRevB.75.241203	journal	June 2007
Initial Sintering Kinetics of MgAl2O4 Bratton, R. J. Journal of the American Ceramic Society, Vol. 52, Issue 8 https://doi.org/10.1111/j.1151-2916.1969.tb11971.x	journal	August 1969
Energetics of quaternary III-V alloys described by incorporation and clustering of impurities Biswas, Koushik; Lany, Stephan Physical Review B, Vol. 80, Issue 11 https://doi.org/10.1103/PhysRevB.80.115206	journal	September 2009
Electrical Conductivity of the Manganese Chromite Spinel Solid Solution Lu, Zigui; Zhu, Jiahong; Andrew Payzant, E. Journal of the American Ceramic Society, Vol. 88, Issue 4 https://doi.org/10.1111/j.1551-2916.2005.00205.x	journal	April 2005
Alumina-rich spinel: A new substrate for the growth of high quality GaN-based light-emitting diodes Tinjod, F.; de Mierry, P.; Lancefield, D. Journal of Crystal Growth, Vol. 285, Issue 4, p. 450-458 https://doi.org/10.1016/j.jcrysgro.2005.08.059	journal	December 2005
The Interpretation of the Properties of Indium Antimonide Moss, T. S. Proceedings of the Physical Society. Section B, Vol. 67, Issue 10 https://doi.org/10.1088/0370-1301/67/10/306	journal	October 1954
Structural and electrical properties of Mg2TiO4 Kumar, Shalendra; Kumar, Ravi; Koo, B. H. Journal of the Ceramic Society of Japan, Vol. 117, Issue 1365 https://doi.org/10.2109/jcersj2.117.689	journal	January 2009
Color centers in NaCl by hybrid functionals Chen, Wei; Tegenkamp, Christoph; Pfnür, Herbert Physical Review B, Vol. 82, Issue 10 https://doi.org/10.1103/PhysRevB.82.104106	journal	September 2010
Insulating Ferromagnetic Spinels Baltzer, P. K.; Lehmann, H. W.; Robbins, M. Physical Review Letters, Vol. 15, Issue 11 https://doi.org/10.1103/PhysRevLett.15.493	journal	September 1965
The energy and elastic dipole tensor of defects in ionic crystals calculated by the supercell method Leslie, M.; Gillan, N. J. Journal of Physics C: Solid State Physics, Vol. 18, Issue 5 https://doi.org/10.1088/0022-3719/18/5/005	journal	February 1985
Ab initio calculation of the macroscopic dielectric constant in silicon Baroni, Stefano; Resta, Raffaele Physical Review B, Vol. 33, Issue 10 https://doi.org/10.1103/PhysRevB.33.7017	journal	May 1986
Magnetic Reversal of the Ferroelectric Polarization in a Multiferroic Spinel Oxide Yamasaki, Y.; Miyasaka, S.; Kaneko, Y. Physical Review Letters, Vol. 96, Issue 20 https://doi.org/10.1103/PhysRevLett.96.207204	journal	May 2006
Doping of Co3O4 with lithium by a solid state reaction in air. III. EPR evidence of intrinsic disorder reactions in the tetrahedral interstitials Stoyanova, R.; Zhecheva, E.; Angelov, S. Materials Chemistry and Physics, Vol. 26, Issue 3-4 https://doi.org/10.1016/0254-0584(90)90013-Z	journal	November 1990
Ab initio thermodynamic properties of point defects and O-vacancy diffusion in Mg spinels Łodziana, Zbigniew; Piechota, Jacek Physical Review B, Vol. 74, Issue 18 https://doi.org/10.1103/PhysRevB.74.184117	journal	November 2006
First principles calculations of the formation energy of Cr/Al vacancies in spinel-type MgCr2O4 and MgAl2O4 Moriwake, Hiroki; Tanaka, Isao; Oba, Fumiyasu International Journal of Quantum Chemistry, Vol. 91, Issue 2 https://doi.org/10.1002/qua.10407	journal	January 2002
Systematics of the spinel structure type Hill, Roderick J.; Craig, James R.; Gibbs, G. V. Physics and Chemistry of Minerals, Vol. 4, Issue 4 https://doi.org/10.1007/BF00307535	journal	January 1979
Phase Relationships, Transparency, and Conductivity in the Cadmium Indate−Cadmium Stannate System Kammler, D. R.; Mason, T. O.; Poeppelmeier, K. R. Chemistry of Materials, Vol. 12, Issue 7 https://doi.org/10.1021/cm000101w	journal	July 2000
Atomistic Simulation Study of Spinel Oxides: Zinc Aluminate and Zinc Gallate Pandey, Ravindra; Gale, Julian D.; Sampath, Suresh K. Journal of the American Ceramic Society, Vol. 82, Issue 12 https://doi.org/10.1111/j.1151-2916.1999.tb02248.x	journal	December 1999
Diagrammatic Separation of Different Crystal Structures of A2BX4 Compounds Without Energy Minimization: A Pseudopotential Orbital Radii Approach Zhang, Xiuwen; Zunger, Alex Advanced Functional Materials, Vol. 20, Issue 12 https://doi.org/10.1002/adfm.200901811	journal	May 2010
Electrical Properties and Cation Valencies in Mn3O4 Dorris, S. E.; Mason, T. O. Journal of the American Ceramic Society, Vol. 71, Issue 5 https://doi.org/10.1111/j.1151-2916.1988.tb05057.x	journal	May 1988
Electronic, Energetic, and Chemical Effects of Intrinsic Defects and Fe-Doping of CoAl ₂ O ₄ : A DFT+ U Study Walsh, Aron; Yan, Yanfa; Al-Jassim, M. M. The Journal of Physical Chemistry C, Vol. 112, Issue 31 https://doi.org/10.1021/jp711566k	journal	July 2008
Calculation of semiconductor band structures and defects by the screened exchange density functional Clark, S. J.; Robertson, J. physica status solidi (b), Vol. 248, Issue 3 https://doi.org/10.1002/pssb.201046110	journal	August 2010
Thermoelectric properties of layered rare earth copper oxides Yamanaka, Shinsuke; Kobayashi, Hirokazu; Kurosaki, Ken Journal of Alloys and Compounds, Vol. 349, Issue 1-2 https://doi.org/10.1016/S0925-8388(02)00917-9	journal	February 2003
Carrier doping into MgIn2O4 epitaxial thin films by proton implantation Miyakawa, M.; Noshiro, R.; Ogawa, T. Journal of Applied Physics, Vol. 91, Issue 4 https://doi.org/10.1063/1.1418425	journal	February 2002
Evidence for oxygen holes due to $d − p$ rehybridization in thermoelectric ${Sr}_{1 - x} {Rh}_{2} O_{4}$ Ishida, Y.; Baba, T.; Eguchi, R. Physical Review B, Vol. 80, Issue 8 https://doi.org/10.1103/PhysRevB.80.081103	journal	August 2009
Ternary cobalt spinel oxides for solar driven hydrogen production: Theory and experiment Walsh, Aron; Ahn, Kwang-Soon; Shet, Sudhakar Energy & Environmental Science, Vol. 2, Issue 7 https://doi.org/10.1039/b822903a	journal	January 2009
Simple Point-Ion Electrostatic Model Explains the Cation Distribution in Spinel Oxides Stevanović, Vladan; d’Avezac, Mayeul; Zunger, Alex Physical Review Letters, Vol. 105, Issue 7 https://doi.org/10.1103/PhysRevLett.105.075501	journal	August 2010
Cation defects and conductivity in transparent oxides Exarhos, G. J.; Windisch Jr., C. F.; Ferris, K. F. Applied Physics A, Vol. 89, Issue 1 https://doi.org/10.1007/s00339-007-4040-7	journal	May 2007
Defects and Cation Diffusion in Magnetite (I) Dieckmann, R.; Schmalzried, H. Berichte der Bunsengesellschaft für physikalische Chemie, Vol. 81, Issue 3 https://doi.org/10.1002/bbpc.19770810320	journal	March 1977
Doping of Co3O4 with lithium by a solid-state reaction in air I. Oxidation degree and coordination of cations Zhecheva, E.; Stoyanova, R.; Angelov, S. Materials Chemistry and Physics, Vol. 25, Issue 4 https://doi.org/10.1016/0254-0584(90)90124-S	journal	July 1990
Patterns of sound radiation behind pointlike charged obstacles in plasma flows Guio, P.; Miloch, W. J.; Pécseli, H. L. Physical Review E, Vol. 78, Issue 1 https://doi.org/10.1103/PhysRevE.78.016401	journal	July 2008
Electronic structure and magnetic couplings in anatase TiO ₂ :V codoped with N, F, Cl Huang, Dan; Zhao, Yu-Jun; Chen, Di-Hu Journal of Physics: Condensed Matter, Vol. 21, Issue 12 https://doi.org/10.1088/0953-8984/21/12/125502	journal	February 2009
Thermodynamics and structural chemistry of compounds in the system MgOTiO2 Wechsler, Barry A.; Navrotsky, Alexandra Journal of Solid State Chemistry, Vol. 55, Issue 2 https://doi.org/10.1016/0022-4596(84)90262-7	journal	November 1984
New ultraviolet‐transport electroconductive oxide, ZnGa ₂ O ₄ spinel Omata, Takahisa; Ueda, Naoyuki; Ueda, Kazushige Applied Physics Letters, Vol. 64, Issue 9 https://doi.org/10.1063/1.110937	journal	February 1994
Electrical and magnetic properties of spinel-type magnetic semiconductor ZnCo2O4 grown by reactive magnetron sputtering Kim, Hyun Jung; Song, In Chang; Sim, Jae Ho Journal of Applied Physics, Vol. 95, Issue 11 https://doi.org/10.1063/1.1688571	journal	June 2004
Limits to doping in oxides Robertson, J.; Clark, S. J. Physical Review B, Vol. 83, Issue 7 https://doi.org/10.1103/PhysRevB.83.075205	journal	February 2011
Electronic structure, donor and acceptor transitions, and magnetism of $3 d$ impurities in ${In}_{2} O_{3}$ and ZnO Raebiger, Hannes; Lany, Stephan; Zunger, Alex Physical Review B, Vol. 79, Issue 16 https://doi.org/10.1103/PhysRevB.79.165202	journal	April 2009
Lithium-substituted cobalt oxide spinels LixM1−xCo2O4 (M = Co2+, Zn2+; 0 ≤ x ≤ 0.4) Appandairajan, N. K.; Viswanathan, B.; Gopalakrishnan, J. Journal of Solid State Chemistry, Vol. 40, Issue 1 https://doi.org/10.1016/0022-4596(81)90369-8	journal	November 1981

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Title: Doping Rules and Doping Prototypes in A2BO4 Spinel Oxides

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