Asymmetric Cation Nonstoichiometry in Spinels: Site Occupancy in Co2ZnO4 and Rh2ZnO4

Paudel, T. R.; Lany, S.; d'Avezac, M.; Zunger, A.; Perry, N. H.; Nagaraja, A. R.; Mason, T. O.; Bettinger, J. S.; Shi, Y. Z.; Toney, M. F.

doi:10.1103/PhysRevB.84.064109

Title: Asymmetric Cation Nonstoichiometry in Spinels: Site Occupancy in Co2ZnO4 and Rh2ZnO4

Journal Article · Mon Aug 01 00:00:00 EDT 2011 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.84.064109· OSTI ID:1256656

Paudel, T. R.; Lany, S.; d'Avezac, M.; Zunger, A.; Perry, N. H.; Nagaraja, A. R.; Mason, T. O.; Bettinger, J. S.; Shi, Y. Z.; Toney, M. F.

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Research Organization:: National Renewable Energy Laboratory (NREL), Golden, CO (United States)

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

DOE Contract Number:: AC36-08GO28308

OSTI ID:: 1256656

Report Number(s):: NREL/JA-5900-52078

Journal Information:: Physical Review B, Vol. 84, Issue 6; Related Information: Physical Review. B, Condensed Matter and Materials Physics; ISSN 2469-9950

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

References (42)

A neutron diffraction study of the spinel oxide CuMn2O4 Radhakrishnan, N. K.; Biswas, A. B. Physica Status Solidi (a), Vol. 44, Issue 1 https://doi.org/10.1002/pssa.2210440103	journal	November 1977
Characterization by X-Ray Absorption, X-Ray Powder Diffraction, and Magnetic Susceptibility of Cu–Zn–Co–Al–Containing Hydroxycarbonates, Oxycarbonates, Oxides, and Their Products of Reduction Porta, Piero; Morpurgo, Simone; Pettiti, Ida Journal of Solid State Chemistry, Vol. 121, Issue 2 https://doi.org/10.1006/jssc.1996.0050	journal	February 1996
Halogen n-type doping of chalcopyrite semiconductors Lany, Stephan; Zhao, Yu-Jun; Persson, Clas Applied Physics Letters, Vol. 86, Issue 4 https://doi.org/10.1063/1.1854218	journal	January 2005
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
Thermodynamic assessment of the Co-O system Chen, Ming; Hallstedt, Bengt; Gauckler, Ludwig J. Journal of Phase Equilibria, Vol. 24, Issue 3 https://doi.org/10.1361/105497103770330514	journal	May 2003
Origins of the $p$ -type nature and cation deficiency in ${Cu}_{2} O$ and related materials Raebiger, Hannes; Lany, Stephan; Zunger, Alex Physical Review B, Vol. 76, Issue 4 https://doi.org/10.1103/PhysRevB.76.045209	journal	July 2007
Electronic structure of NiCo2O4 by XANES, EXAFS and 61Ni Mössbauer studies Lenglet, M.; Guillamet, R.; Dürr, J. Solid State Communications, Vol. 74, Issue 10 https://doi.org/10.1016/0038-1098(90)90705-G	journal	June 1990
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Modified magnetic ground state in ${NiMn}_{2} O_{4}$ thin films Nelson-Cheeseman, B. B.; Chopdekar, R. V.; Iwata, J. M. Physical Review B, Vol. 82, Issue 14 https://doi.org/10.1103/PhysRevB.82.144419	journal	October 2010
Bonding, lattice parameter, density and defect structure of TiN containing an excess of N Straumanis, M. E.; Faunce, C. A.; James, W. J. Acta Metallurgica, Vol. 15, Issue 1 https://doi.org/10.1016/0001-6160(67)90156-3	journal	January 1967
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
Thermochemistry of MgAl2O4-Al8/3O4 Defect Spinels Navrotsky, Alexandra; Wechsler, Barry A.; Geisinger, Karen Journal of the American Ceramic Society, Vol. 69, Issue 5 https://doi.org/10.1111/j.1151-2916.1986.tb04772.x	journal	May 1986
Preparation of zinc cobaltites by thermal decomposition of mixed zinc(II)-cobalt(II) hydroxonitrates Petrov, K.; Markov, L.; Ioncheva, R. Journal of Materials Science Letters, Vol. 4, Issue 6 https://doi.org/10.1007/BF00726969	journal	June 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
On the cationic distribution in Mg _x Co _3-x O ₄ spinels Krezhov, K.; Konstantinov, P. Journal of Physics: Condensed Matter, Vol. 4, Issue 42 https://doi.org/10.1088/0953-8984/4/42/001	journal	October 1992
Reinvestigation of Order-Disorder in Gallate Spinels Datta, R. K.; Roy, Rustum Journal of the American Ceramic Society, Vol. 51, Issue 5 https://doi.org/10.1111/j.1151-2916.1968.tb13869.x	journal	May 1968
Thermodynamic Assessment of the System MgO-Al2O3 Hallstedt, Bengt Journal of the American Ceramic Society, Vol. 75, Issue 6 https://doi.org/10.1111/j.1151-2916.1992.tb04216.x	journal	June 1992
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 equilibria in the system CaO-cobalt oxide in air Woermann, Eduard; Muan, Arnulf Journal of Inorganic and Nuclear Chemistry, Vol. 32, Issue 5 https://doi.org/10.1016/0022-1902(70)80631-5	journal	May 1970
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
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
The Perdew–Burke–Ernzerhof exchange-correlation functional applied to the G2-1 test set using a plane-wave basis set Paier, Joachim; Hirschl, Robin; Marsman, Martijn The Journal of Chemical Physics, Vol. 122, Issue 23 https://doi.org/10.1063/1.1926272	journal	June 2005
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y. Physical Review B, Vol. 57, Issue 3, p. 1505-1509 https://doi.org/10.1103/PhysRevB.57.1505	journal	January 1998
Phase Relations in the System Cobalt Oxide-Manganese Oxide in Air Aukrust, Egil; Muan, Arnulf Journal of the American Ceramic Society, Vol. 46, Issue 10 https://doi.org/10.1111/j.1151-2916.1963.tb13790.x	journal	October 1963
Electronic Structure of Refractory Carbides and Nitrides Gubanov, V. A.; Ivanovsky, A. L.; Zhukov, V. P. Cambridge University Press https://doi.org/10.1017/CBO9780511629037	book	January 2010
Structures and energetics of Ga ₂ O ₃ polymorphs Yoshioka, S.; Hayashi, H.; Kuwabara, A. Journal of Physics: Condensed Matter, Vol. 19, Issue 34 https://doi.org/10.1088/0953-8984/19/34/346211	journal	July 2007
Polymorphism of Ga ₂ O ₃ and the System Ga ₂ O ₃ —H ₂ O Roy, Rustum; Hill, V. G.; Osborn, E. F. Journal of the American Chemical Society, Vol. 74, Issue 3 https://doi.org/10.1021/ja01123a039	journal	February 1952
Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs Lany, Stephan; Zunger, Alex Physical Review B, Vol. 78, Issue 23, Article No. 235104 https://doi.org/10.1103/PhysRevB.78.235104	journal	December 2008
Preparation of Doped Spinel Cobalt Oxide Thin Films and Evaluation of their Thermal Stability Bahlawane*, N.; Premkumar, P. A.; Feldmann, J. Chemical Vapor Deposition, Vol. 13, Issue 2-3 https://doi.org/10.1002/cvde.200606517	journal	March 2007
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
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
Electronic and optical properties of - Al ₂ O ₃ from ab initio theory Ahuja, R.; Osorio-Guillen, J. M.; Almeida, J. Souza de Journal of Physics: Condensed Matter, Vol. 16, Issue 16 https://doi.org/10.1088/0953-8984/16/16/013	journal	April 2004
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
Site occupancy determination for manganese in some spinel-type oxides by Kβ X-ray fluorescence spectra Eba, Hiromi; Sakurai, Kenji Journal of Solid State Chemistry, Vol. 178, Issue 1 https://doi.org/10.1016/j.jssc.2004.10.011	journal	January 2005
Cation Distribution of the Transparent Conductor and Spinel Oxide Solution Cd1+xIn2−xSnxO4 Ko, D.; Poeppelmeier, K. R.; Kammler, D. R. Journal of Solid State Chemistry, Vol. 163, Issue 1 https://doi.org/10.1006/jssc.2001.9405	journal	January 2002
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
High-temperature heat capacity of Co3O4 spinel: thermally induced spin unpairing transition Mocala, K.; Navrotsky, A.; Sherman, D. M. Physics and Chemistry of Minerals, Vol. 19, Issue 2 https://doi.org/10.1007/BF00198606	journal	August 1992
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
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
System Zn–Rh–O: heat capacity and Gibbs free energy of formation using differential scanning calorimeter and electrochemical cell Banerjee, Aparna; Singh, Ziley Journal of Solid State Electrochemistry, Vol. 13, Issue 8 https://doi.org/10.1007/s10008-008-0645-9	journal	August 2008

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14 SOLAR ENERGY
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nonstoichimetry
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spinels
Co2ZnO4
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Title: Asymmetric Cation Nonstoichiometry in Spinels: Site Occupancy in Co2ZnO4 and Rh2ZnO4

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References (42)

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