Evaluating transition metal oxides within DFT-SCAN and frameworks for solar thermochemical applications
- Authors:
- Publication Date:
- Sponsoring Org.:
- USDOE Office of Energy Efficiency and Renewable Energy (EERE)
- OSTI Identifier:
- 1470584
- Grant/Contract Number:
- EE0008090
- Resource Type:
- Publisher's Accepted Manuscript
- Journal Name:
- Physical Review Materials
- Additional Journal Information:
- Journal Name: Physical Review Materials Journal Volume: 2 Journal Issue: 9; Journal ID: ISSN 2475-9953
- Publisher:
- American Physical Society
- Country of Publication:
- United States
- Language:
- English
Citation Formats
Sai Gautam, Gopalakrishnan, and Carter, Emily A. Evaluating transition metal oxides within DFT-SCAN and SCAN + U frameworks for solar thermochemical applications. United States: N. p., 2018.
Web. doi:10.1103/PhysRevMaterials.2.095401.
Sai Gautam, Gopalakrishnan, & Carter, Emily A. Evaluating transition metal oxides within DFT-SCAN and SCAN + U frameworks for solar thermochemical applications. United States. doi:10.1103/PhysRevMaterials.2.095401.
Sai Gautam, Gopalakrishnan, and Carter, Emily A. Thu .
"Evaluating transition metal oxides within DFT-SCAN and SCAN + U frameworks for solar thermochemical applications". United States. doi:10.1103/PhysRevMaterials.2.095401.
@article{osti_1470584,
title = {Evaluating transition metal oxides within DFT-SCAN and SCAN + U frameworks for solar thermochemical applications},
author = {Sai Gautam, Gopalakrishnan and Carter, Emily A.},
abstractNote = {},
doi = {10.1103/PhysRevMaterials.2.095401},
journal = {Physical Review Materials},
number = 9,
volume = 2,
place = {United States},
year = {2018},
month = {9}
}
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DOI: 10.1103/PhysRevMaterials.2.095401
DOI: 10.1103/PhysRevMaterials.2.095401
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Works referenced in this record:
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
Design Aspects Of Solar Thermochemical Engineering—A Case Study: Two-Step Water-Splitting Cycle Using The Fe3O4/FeO Redox System
journal, January 1999
- Steinfeld, A.; Sanders, S.; Palumbo, R.
- Solar Energy, Vol. 65, Issue 1, p. 43-53
Cobalt (II) oxide and nickel (II) oxide alloys as potential intermediate-band semiconductors: A theoretical study
journal, January 2016
- Alidoust, Nima; Lessio, Martina; Carter, Emily A.
- Journal of Applied Physics, Vol. 119, Issue 2
Computational high-throughput screening of electrocatalytic materials for hydrogen evolution
journal, October 2006
- Greeley, Jeff; Jaramillo, Thomas F.; Bonde, Jacob
- Nature Materials, Vol. 5, Issue 11, p. 909-913
High magnesium mobility in ternary spinel chalcogenides
journal, November 2017
- Canepa, Pieremanuele; Bo, Shou-Hang; Sai Gautam, Gopalakrishnan
- Nature Communications, Vol. 8, Issue 1
Ceria as a Thermochemical Reaction Medium for Selectively Generating Syngas or Methane from H 2 O and CO 2
journal, August 2009
- Chueh, William C.; Haile, Sossina M.
- ChemSusChem, Vol. 2, Issue 8
Ab initio Hartree-Fock investigation of the structural, electronic, and magnetic properties of
journal, November 1999
- Chartier, Alain; D’Arco, Philippe; Dovesi, Roberto
- Physical Review B, Vol. 60, Issue 20
Influence of Inversion on Mg Mobility and Electrochemistry in Spinels
journal, September 2017
- Sai Gautam, Gopalakrishnan; Canepa, Pieremanuele; Urban, Alexander
- Chemistry of Materials, Vol. 29, Issue 18
Periodicity in the band gap variation of Ln2X3 (X = O, S, Se) in the lanthanide series
journal, September 1996
- Prokofiev, A. V.; Shelykh, A. I.; Melekh, B. T.
- Journal of Alloys and Compounds, Vol. 242, Issue 1-2
On the prediction of band gaps from hybrid functional theory
journal, July 2001
- Muscat, J.; Wander, A.; Harrison, N. M.
- Chemical Physics Letters, Vol. 342, Issue 3-4
From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999
- Kresse, G.; Joubert, D.
- Physical Review B, Vol. 59, Issue 3, p. 1758-1775
New concepts and modeling strategies to design and evaluate photo-electro-catalysts based on transition metal oxides
journal, January 2013
- Liao, Peilin; Carter, Emily A.
- Chem. Soc. Rev., Vol. 42, Issue 6
Ordered intermediate phases in the system CeO2Ce2O3
journal, March 1955
- Bevan, D. J. M.
- Journal of Inorganic and Nuclear Chemistry, Vol. 1, Issue 1-2
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998
- Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.
- Physical Review B, Vol. 57, Issue 3, p. 1505-1509
Neutron Diffraction by Paramagnetic and Antiferromagnetic Substances
journal, July 1951
- Shull, C. G.; Strauser, W. A.; Wollan, E. O.
- Physical Review, Vol. 83, Issue 2
Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs
journal, December 2008
- Lany, Stephan; Zunger, Alex
- Physical Review B, Vol. 78, Issue 23, Article No. 235104
Magnetism of nanocrystals dispersed in a silica matrix: Size effects and phase transformations
journal, September 2006
- Mukherjee, Sudip; Pal, Arun Kumar; Bhattacharya, S.
- Physical Review B, Vol. 74, Issue 10
A Strategy to Stabilize Kesterite CZTS for High-Performance Solar Cells
journal, April 2015
- Yu, Kuang; Carter, Emily A.
- Chemistry of Materials, Vol. 27, Issue 8
Ground-state properties of multivalent manganese oxides: Density functional and hybrid density functional calculations
journal, May 2007
- Franchini, C.; Podloucky, R.; Paier, J.
- Physical Review B, Vol. 75, Issue 19
Ab initiomolecular dynamics for liquid metals
journal, January 1993
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 47, Issue 1, p. 558-561
First principles high throughput screening of oxynitrides for water-splitting photocatalysts
journal, January 2013
- Wu, Yabi; Lazic, Predrag; Hautier, Geoffroy
- Energy Environ. Sci., Vol. 6, Issue 1
The magnetic structure of non-stoichiometric ferrous oxide
journal, January 1979
- Battle, P. D.; Cheetham, A. K.
- Journal of Physics C: Solid State Physics, Vol. 12, Issue 2
Correcting density functional theory for accurate predictions of compound enthalpies of formation: Fitted elemental-phase reference energies
journal, March 2012
- Stevanović, Vladan; Lany, Stephan; Zhang, Xiuwen
- Physical Review B, Vol. 85, Issue 11
Solar thermochemical splitting of water to generate hydrogen
journal, May 2017
- Rao, C. N. R.; Dey, Sunita
- Proceedings of the National Academy of Sciences, Vol. 114, Issue 51
Spectroscopic Evidence for Localized and Extended -Symmetry States in Ce
journal, July 1984
- Wuilloud, E.; Delley, B.; Schneider, W. -D.
- Physical Review Letters, Vol. 53, Issue 2
Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds
journal, August 2010
- Chevrier, V. L.; Ong, S. P.; Armiento, R.
- Physical Review B, Vol. 82, Issue 7
Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965
- Kohn, W.; Sham, L. J.
- Physical Review, Vol. 140, Issue 4A, p. A1133-A1138
Charge-gap formation upon the Verwey transition in
journal, August 1998
- Park, S. K.; Ishikawa, T.; Tokura, Y.
- Physical Review B, Vol. 58, Issue 7
Efficient first-principles prediction of solid stability: Towards chemical accuracy
journal, March 2018
- Zhang, Yubo; Kitchaev, Daniil A.; Yang, Julia
- npj Computational Materials, Vol. 4, Issue 1
Gaussian‐1 theory: A general procedure for prediction of molecular energies
journal, May 1989
- Pople, John A.; Head‐Gordon, Martin; Fox, Douglas J.
- The Journal of Chemical Physics, Vol. 90, Issue 10
Rotationally invariant ab initio evaluation of Coulomb and exchange parameters for DFT+U calculations
journal, July 2008
- Mosey, Nicholas J.; Liao, Peilin; Carter, Emily A.
- The Journal of Chemical Physics, Vol. 129, Issue 1
Electron transport in CrO2 and Mn x Cr1−x O2
journal, April 1967
- Druilhe, R.; Suchet, J. P.
- Czechoslovak Journal of Physics, Vol. 17, Issue 4
Ceria–Zirconia Solid Solutions (Ce 1– x Zr x O 2−δ , x ≤ 0.2) for Solar Thermochemical Water Splitting: A Thermodynamic Study
journal, October 2014
- Hao, Yong; Yang, Chih-Kai; Haile, Sossina M.
- Chemistry of Materials, Vol. 26, Issue 20
Thermochemical hydrogen production from a two-step solar-driven water-splitting cycle based on cerium oxides
journal, December 2006
- Abanades, Stéphane; Flamant, Gilles
- Solar Energy, Vol. 80, Issue 12
Thermodynamic and kinetic assessments of strontium-doped lanthanum manganite perovskites for two-step thermochemical water splitting
journal, January 2014
- Yang, Chih-Kai; Yamazaki, Yoshihiro; Aydin, Aykut
- J. Mater. Chem. A, Vol. 2, Issue 33
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
Magnetic structure of bixbyite -Mn O : A combined DFT and neutron diffraction study
journal, May 2013
- Cockayne, Eric; Levin, Igor; Wu, Hui
- Physical Review B, Vol. 87, Issue 18
Magnetic Structures of MnO, FeO, CoO, and NiO
journal, June 1958
- Roth, W. L.
- Physical Review, Vol. 110, Issue 6
First-principles calculations for point defects in solids
journal, March 2014
- Freysoldt, Christoph; Grabowski, Blazej; Hickel, Tilmann
- Reviews of Modern Physics, Vol. 86, Issue 1
Band theory and Mott insulators: Hubbard U instead of Stoner I
journal, July 1991
- Anisimov, Vladimir I.; Zaanen, Jan; Andersen, Ole K.
- Physical Review B, Vol. 44, Issue 3, p. 943-954
Structure, magnetism, and conductivity in epitaxial -doped hematite: Experiment and density functional theory calculations
journal, March 2007
- Droubay, T.; Rosso, K. M.; Heald, S. M.
- Physical Review B, Vol. 75, Issue 10
Incommensurate magnetic structure of
journal, November 2003
- Regulski, M.; Przeniosło, R.; Sosnowska, I.
- Physical Review B, Vol. 68, Issue 17
Oxygen adsorption on graphite and nanotubes
journal, January 2003
- Giannozzi, P.; Car, R.; Scoles, G.
- The Journal of Chemical Physics, Vol. 118, Issue 3
Computational and experimental investigation of TmAgTe 2 and XYZ 2 compounds, a new group of thermoelectric materials identified by first-principles high-throughput screening
journal, January 2015
- Zhu, Hong; Hautier, Geoffroy; Aydemir, Umut
- Journal of Materials Chemistry C, Vol. 3, Issue 40
Understanding the Effects of Cd and Ag Doping in Cu 2 ZnSnS 4 Solar Cells
journal, June 2018
- Sai Gautam, Gopalakrishnan; Senftle, Thomas P.; Carter, Emily A.
- Chemistry of Materials, Vol. 30, Issue 14
Rungs 1 to 4 of DFT Jacob’s ladder: Extensive test on the lattice constant, bulk modulus, and cohesive energy of solids
journal, May 2016
- Tran, Fabien; Stelzl, Julia; Blaha, Peter
- The Journal of Chemical Physics, Vol. 144, Issue 20
Neutron diffraction study of Ce2O3
journal, February 1982
- Pinto, H.; Mintz, M. H.; Melamud, M.
- Physics Letters A, Vol. 88, Issue 2
Configurational Electronic Entropy and the Phase Diagram of Mixed-Valence Oxides: The Case of
journal, October 2006
- Zhou, Fei; Maxisch, Thomas; Ceder, Gerbrand
- Physical Review Letters, Vol. 97, Issue 15
Neutron diffraction study of the magnetic structure of α-Mn2O3
journal, January 2004
- Regulski, M.; Przeniosło, R.; Sosnowska, I.
- Journal of Alloys and Compounds, Vol. 362, Issue 1-2
Fuel production from CO2 using solar-thermal energy: system level analysis
journal, January 2012
- Kim, Jiyong; Johnson, Terry A.; Miller, James E.
- Energy & Environmental Science, Vol. 5, Issue 9
Odyssey of Multivalent Cathode Materials: Open Questions and Future Challenges
journal, February 2017
- Canepa, Pieremanuele; Sai Gautam, Gopalakrishnan; Hannah, Daniel C.
- Chemical Reviews, Vol. 117, Issue 5
First-principles prediction of redox potentials in transition-metal compounds with
journal, December 2004
- Zhou, F.; Cococcioni, M.; Marianetti, C. A.
- Physical Review B, Vol. 70, Issue 23
First-principles and study of cerium oxides: Dependence on the effective U parameter
journal, January 2007
- Loschen, Christoph; Carrasco, Javier; Neyman, Konstantin M.
- Physical Review B, Vol. 75, Issue 3
The low-temperature transition in magnetite
journal, January 1953
- Abrahams, S. C.; Calhoun, B. A.
- Acta Crystallographica, Vol. 6, Issue 1
Lanthanum–Strontium–Manganese Perovskites as Redox Materials for Solar Thermochemical Splitting of H 2 O and CO 2
journal, March 2013
- Scheffe, Jonathan R.; Weibel, David; Steinfeld, Aldo
- Energy & Fuels, Vol. 27, Issue 8
The high-throughput highway to computational materials design
journal, February 2013
- Curtarolo, Stefano; Hart, Gus L. W.; Nardelli, Marco Buongiorno
- Nature Materials, Vol. 12, Issue 3
Mn3O4 commensurate and incommensurate magnetic structures
journal, March 1986
- Chardon, B.; Vigneron, F.
- Journal of Magnetism and Magnetic Materials, Vol. 58, Issue 1-2
First-principles calculations of the electronic structure and spectra of strongly correlated systems: the LDA + U method
journal, January 1997
- Anisimov, Vladimir I.; Aryasetiawan, F.; Lichtenstein, A. I.
- Journal of Physics: Condensed Matter, Vol. 9, Issue 4, p. 767-808
The System Iron-Oxygen. I. The Wüstite Field and Related Equilibria
journal, August 1945
- Darken, L. S.; Gurry, R. W.
- Journal of the American Chemical Society, Vol. 67, Issue 8
Excess electron states in reduced bulk anatase TiO2: Comparison of standard GGA, GGA+U, and hybrid DFT calculations
journal, October 2008
- Finazzi, Emanuele; Di Valentin, Cristiana; Pacchioni, Gianfranco
- The Journal of Chemical Physics, Vol. 129, Issue 15
Canted antiferromagnetic and optical properties of nanostructures of Mn 2 O 3 prepared by hydrothermal synthesis
journal, November 2012
- Javed, Qurat-ul-ain; Feng-Ping, Wang; Rafique, M. Yasir
- Chinese Physics B, Vol. 21, Issue 11
Energetics of polymorphs in density functional theory
journal, January 2016
- Kitchaev, Daniil A.; Peng, Haowei; Liu, Yun
- Physical Review B, Vol. 93, Issue 4
Communication: Comparing ab initio methods of obtaining effective U parameters for closed-shell materials
journal, March 2014
- Yu, Kuang; Carter, Emily A.
- The Journal of Chemical Physics, Vol. 140, Issue 12
Ab initio evaluation of Coulomb and exchange parameters for calculations
journal, October 2007
- Mosey, Nicholas J.; Carter, Emily A.
- Physical Review B, Vol. 76, Issue 15
Modeling of , , and in the formalism
journal, January 2007
- Andersson, D. A.; Simak, S. I.; Johansson, B.
- Physical Review B, Vol. 75, Issue 3
Chemical bath deposition of hausmannite Mn3O4 thin films
journal, April 2006
- Xu, Hai Yan; Xu, Si Le; Li, Xu Dong
- Applied Surface Science, Vol. 252, Issue 12
Magnetic ordering and exchange effects in the antiferromagnetic solid solutions
journal, June 1983
- Cheetham, A. K.; Hope, D. A. O.
- Physical Review B, Vol. 27, Issue 11
A study of the crystal structure of Fe 2 O 3 in the pressure range up to 65 GPa using synchrotron radiation
journal, March 1991
- Olsen, J. Staun; Cousins, C. S. G.; Gerward, L.
- Physica Scripta, Vol. 43, Issue 3
Linear response approach to the calculation of the effective interaction parameters in the method
journal, January 2005
- Cococcioni, Matteo; de Gironcoli, Stefano
- Physical Review B, Vol. 71, Issue 3
The magnetic structure of Mn 3 O 4 Hausmannite between 4.7K and Neel point, 41K
journal, January 1974
- Jensen, G. B.; Nielsen, O. V.
- Journal of Physics C: Solid State Physics, Vol. 7, Issue 2
Quantum-mechanics-based design principles for solid oxide fuel cell cathode materials
journal, January 2011
- Pavone, Michele; Ritzmann, Andrew M.; Carter, Emily A.
- Energy & Environmental Science, Vol. 4, Issue 12
Electronic structures of normal and inverse spinel ferrites from first principles
journal, November 2006
- Szotek, Z.; Temmerman, W. M.; Ködderitzsch, D.
- Physical Review B, Vol. 74, Issue 17
High-Throughput Computational Screening of Perovskites for Thermochemical Water Splitting Applications
journal, July 2016
- Emery, Antoine A.; Saal, James E.; Kirklin, Scott
- Chemistry of Materials, Vol. 28, Issue 16
Novel Pressure-Induced Magnetic Transition in Magnetite ( )
journal, February 2008
- Ding, Yang; Haskel, Daniel; Ovchinnikov, Sergei G.
- Physical Review Letters, Vol. 100, Issue 4
Generation of H2 and CO by solar thermochemical splitting of H2O and CO2 by employing metal oxides
journal, October 2016
- Rao, C. N. R.; Dey, Sunita
- Journal of Solid State Chemistry, Vol. 242
Superexchange interactions and spin ordering in MnO 2
journal, January 1966
- Osmond, W. P.
- Proceedings of the Physical Society, Vol. 87, Issue 1
Width of the -Level Final-State Structure Observed in the Photoemission Spectra of
journal, November 1977
- Bagus, P. S.; Brundle, C. R.; Chuang, T. J.
- Physical Review Letters, Vol. 39, Issue 19
Structure of magnetite (Fe3O4) below the Verwey transition temperature
journal, August 1982
- Iizumi, M.; Koetzle, T. F.; Shirane, G.
- Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, Vol. 38, Issue 8
Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals
journal, March 1999
- Hammer, B.; Hansen, L. B.; Nørskov, J. K.
- Physical Review B, Vol. 59, Issue 11
Factors Affecting the Efficiency of Solar Driven Metal Oxide Thermochemical Cycles
journal, February 2013
- Siegel, Nathan P.; Miller, James E.; Ermanoski, Ivan
- Industrial & Engineering Chemistry Research, Vol. 52, Issue 9, p. 3276-3286
Inhomogeneous Electron Gas
journal, November 1964
- Hohenberg, P.; Kohn, W.
- Physical Review, Vol. 136, Issue 3B, p. B864-B871
Li−Fe−P−O 2 Phase Diagram from First Principles Calculations
journal, February 2008
- Ong, Shyue Ping; Wang, Lei; Kang, Byoungwoo
- Chemistry of Materials, Vol. 20, Issue 5
Formation enthalpies by mixing GGA and GGA calculations
journal, July 2011
- Jain, Anubhav; Hautier, Geoffroy; Ong, Shyue Ping
- Physical Review B, Vol. 84, Issue 4
Charge ordered structure of magnetite below the Verwey transition
journal, December 2002
- Wright, Jon P.; Attfield, J. Paul; Radaelli, Paolo G.
- Physical Review B, Vol. 66, Issue 21
Simplified generalized-gradient approximation and anharmonicity: Benchmark calculations on molecules
journal, March 1997
- Patton, David C.; Porezag, Dirk V.; Pederson, Mark R.
- Physical Review B, Vol. 55, Issue 12
Solar thermochemical production of hydrogen––a review
journal, May 2005
- Steinfeld, Aldo
- Solar Energy, Vol. 78, Issue 5, p. 603-615
Oxidation energies of transition metal oxides within the framework
journal, May 2006
- Wang, Lei; Maxisch, Thomas; Ceder, Gerbrand
- Physical Review B, Vol. 73, Issue 19
Fabrication of Mn 2 O 3 nanorods: an efficient catalyst for selective transformation of alcohols to aldehydes
journal, January 2015
- Rahaman, Hasimur; Laha, Radha M.; Maiti, Dilip K.
- RSC Advances, Vol. 5, Issue 43
Comparison of approximations in density functional theory calculations: Energetics and structure of binary oxides
journal, September 2017
- Hinuma, Yoyo; Hayashi, Hiroyuki; Kumagai, Yu
- Physical Review B, Vol. 96, Issue 9
A review of nuclear hydrogen production
journal, January 1989
- Yalcin, S.
- International Journal of Hydrogen Energy, Vol. 14, Issue 8
Metal oxide composites and structures for ultra-high temperature solar thermochemical cycles
journal, July 2008
- Miller, James E.; Allendorf, Mark D.; Diver, Richard B.
- Journal of Materials Science, Vol. 43, Issue 14
The Intercalation Phase Diagram of Mg in V 2 O 5 from First-Principles
journal, May 2015
- Sai Gautam, Gopalakrishnan; Canepa, Pieremanuele; Abdellahi, Aziz
- Chemistry of Materials, Vol. 27, Issue 10
The thermodynamic scale of inorganic crystalline metastability
journal, November 2016
- Sun, Wenhao; Dacek, Stephen T.; Ong, Shyue Ping
- Science Advances, Vol. 2, Issue 11
Studies on the thermoelectric effect in semiconducting MnO2 thin films
journal, April 2005
- Islam, A. K. M. Farid ul; Islam, R.; Khan, K. A.
- Journal of Materials Science: Materials in Electronics, Vol. 16, Issue 4
Electronic Conduction of Magnetite (Fe3O4) and its Transition Point at Low Temperatures
journal, August 1939
- Verwey, E. J. W.
- Nature, Vol. 144, Issue 3642