Ab initio defect energetics of perovskite (001) surfaces for solid oxide fuel cells: A comparative study of LaMn O 3 versus SrTi O 3 and LaAl O 3

Lee, Yueh-Lin; Morgan, Dane

doi:10.1103/PhysRevB.91.195430

Title: Ab initio defect energetics of perovskite (001) surfaces for solid oxide fuel cells: A comparative study of $LaMn O_{3}$ versus $SrTi O_{3}$ and $LaAl O_{3}$

Journal Article · Thu May 21 00:00:00 EDT 2015 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.91.195430· OSTI ID:1182847

Lee, Yueh-Lin; Morgan, Dane

View Accepted Manuscript (Publisher)

Cite

Export

Save

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

Grant/Contract Number:: SC0001284

OSTI ID:: 1182847

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Journal Name: Physical Review. B, Condensed Matter and Materials Physics Vol. 91 Journal Issue: 19; ISSN 1098-0121

Publisher:: American Physical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 39 works

Citation information provided by
Web of Science

References (93)

Origin of Sr segregation at La $_{1 - x}$ Sr $_{x}$ MnO $_{3}$ surfaces Harrison, Walter A. Physical Review B, Vol. 83, Issue 15 https://doi.org/10.1103/PhysRevB.83.155437	journal	April 2011
Crystallographic studies of perovskite-like compounds. II. Rare earth alluminates Geller, S.; Bala, V. B. Acta Crystallographica, Vol. 9, Issue 12 https://doi.org/10.1107/S0365110X56002965	journal	December 1956
Concentration of Vacancies at Metal-Oxide Surfaces: Case Study of MgO(100) Richter, Norina A.; Sicolo, Sabrina; Levchenko, Sergey V. Physical Review Letters, Vol. 111, Issue 4 https://doi.org/10.1103/PhysRevLett.111.045502	journal	July 2013
A-Site Diffusion in La _{1 − x} Sr _x MnO ₃ : Ab Initio and Kinetic Monte Carlo Calculations Puchala, B.; Lee, Y. -L.; Morgan, D. Journal of The Electrochemical Society, Vol. 160, Issue 8 https://doi.org/10.1149/2.077308jes	journal	January 2013
Revealing the atomic structure and strontium distribution in nanometer-thick La0.8Sr0.2CoO3−δ grown on (001)-oriented SrTiO3 Feng, Zhenxing; Yacoby, Yizhak; Hong, Wesley T. Energy & Environmental Science, Vol. 7, Issue 3 https://doi.org/10.1039/c3ee43164a	journal	January 2014
Surface strontium enrichment on highly active perovskites for oxygen electrocatalysis in solid oxide fuel cells Crumlin, Ethan J.; Mutoro, Eva; Liu, Zhi Energy & Environmental Science, Vol. 5, Issue 3 https://doi.org/10.1039/c2ee03397f	journal	January 2012
Defect states in the high-dielectric-constant gate oxide LaAlO3 Xiong, K.; Robertson, J.; Clark, S. J. Applied Physics Letters, Vol. 89, Issue 2 https://doi.org/10.1063/1.2221521	journal	July 2006
Enhancement of La0.6Sr0.4Co0.2Fe0.8O3-δ durability and surface electrocatalytic activity by La0.85Sr0.15MnO3±δ investigated using a new test electrode platform Lynch, Matthew E.; Yang, Lei; Qin, Wentao Energy & Environmental Science, Vol. 4, Issue 6 https://doi.org/10.1039/c1ee01188j	journal	January 2011
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
$Sr Ti O_{3} (001) (2 \times 1)$ reconstructions: First-principles calculations of surface energy and atomic structure compared with scanning tunneling microscopy images Johnston, Karen; Castell, Martin R.; Paxton, Anthony T. Physical Review B, Vol. 70, Issue 8 https://doi.org/10.1103/PhysRevB.70.085415	journal	August 2004
Oxide superlattices with alternating $p$ and $n$ interfaces Bristowe, N. C.; Artacho, Emilio; Littlewood, P. B. Physical Review B, Vol. 80, Issue 4 https://doi.org/10.1103/PhysRevB.80.045425	journal	July 2009
Electronic structure and thermodynamic stability of ${LaMnO}_{3}$ and ${La}_{1 - x} {Sr}_{x} {MnO}_{3}$ (001) surfaces: Ab initio calculations Piskunov, Sergei; Heifets, Eugene; Jacob, Timo Physical Review B, Vol. 78, Issue 12 https://doi.org/10.1103/PhysRevB.78.121406	journal	September 2008
In situ characterization of strontium surface segregation in epitaxial La0.7Sr0.3MnO3 thin films as a function of oxygen partial pressure Fister, Tim T.; Fong, Dillon D.; Eastman, Jeffrey A. Applied Physics Letters, Vol. 93, Issue 15 https://doi.org/10.1063/1.2987731	journal	October 2008
Oxidation-reduction behavior of undoped and Sr-doped LaMnO3: Defect structure, electrical conductivity, and thermoelectric power Kuo, J. H.; Anderson, H. U.; Sparlin, D. M. Journal of Solid State Chemistry, Vol. 87, Issue 1 https://doi.org/10.1016/0022-4596(90)90064-5	journal	July 1990
Investigations of the electronic structure of d0 transition metal oxides belonging to the perovskite family Eng, Hank W.; Barnes, Paris W.; Auer, Benjamin M. Journal of Solid State Chemistry, Vol. 175, Issue 1 https://doi.org/10.1016/S0022-4596(03)00289-5	journal	October 2003
Defect Chemistry of (La,Sr)MnO3 Nowotny, Janusz; Rekas, Mieczyslaw Journal of the American Ceramic Society, Vol. 81, Issue 1 https://doi.org/10.1111/j.1151-2916.1998.tb02297.x	journal	January 1998
Imaging oxygen defects and their motion at a manganite surface Bryant, B.; Renner, Ch.; Tokunaga, Y. Nature Communications, Vol. 2, Issue 1 https://doi.org/10.1038/ncomms1219	journal	March 2011
Ab initio and empirical defect modeling of LaMnO _3±δ for solid oxidefuel cell cathodes Lee, Yueh-Lin; Morgan, Dane Phys. Chem. Chem. Phys., Vol. 14, Issue 1 https://doi.org/10.1039/C1CP22380A	journal	January 2012
Ab initio calculations of the LaMnO3 surface properties Evarestov, R. A.; Kotomin, E. A.; Fuks, D. Applied Surface Science, Vol. 238, Issue 1-4 https://doi.org/10.1016/j.apsusc.2004.05.171	journal	November 2004
Catalytic Activity Enhancement for Oxygen Reduction on Epitaxial Perovskite Thin Films for Solid-Oxide Fuel Cells la O', Gerardo Jose; Ahn, Sung-Jin; Crumlin, Ethan Angewandte Chemie International Edition, Vol. 49, Issue 31 https://doi.org/10.1002/anie.201001922	journal	June 2010
Refinement of the bulk defect model for LaxSr1−xMnO3±δ☆ Mebane, D. Solid State Ionics, Vol. 178, Issue 39-40 https://doi.org/10.1016/j.ssi.2008.01.016	journal	March 2008
The Defect Chemistry of LaMnO3+δ van Roosmalen, J. A. M.; Cordfunke, E. H. P. Journal of Solid State Chemistry, Vol. 110, Issue 1 https://doi.org/10.1006/jssc.1994.1144	journal	May 1994
Surface segregation and restructuring of colossal-magnetoresistant manganese perovskites ${La}_{0.65} {Sr}_{0.35} {MnO}_{3}$ Dulli, Hani; Dowben, P. A.; Liou, S. -H. Physical Review B, Vol. 62, Issue 22 https://doi.org/10.1103/PhysRevB.62.R14629	journal	December 2000
Polarity of oxide surfaces and nanostructures Goniakowski, Jacek; Finocchi, Fabio; Noguera, Claudine Reports on Progress in Physics, Vol. 71, Issue 1 https://doi.org/10.1088/0034-4885/71/1/016501	journal	December 2007
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Defect chemistry modelling of oxygen-stoichiometry, vacancy concentrations, and conductivity of (La1−xSrx)yMnO3±δ Poulsen, F. Solid State Ionics, Vol. 129, Issue 1-4 https://doi.org/10.1016/S0167-2738(99)00322-7	journal	April 2000
Tunable Metallicity of the ${La}_{5 / 8} {Ca}_{3 / 8} {MnO}_{3} (001)$ Surface by an Oxygen Overlayer Fuchigami, K.; Gai, Z.; Ward, T. Z. Physical Review Letters, Vol. 102, Issue 6 https://doi.org/10.1103/PhysRevLett.102.066104	journal	February 2009
Controlled-valence properties of ${La}_{1 - x}$ ${Sr}_{x}$ ${FeO}_{3}$ and ${La}_{1 - x}$ ${Sr}_{x}$ ${MnO}_{3}$ studied by soft-x-ray absorption spectroscopy Abbate, M.; de Groot, F. M. F.; Fuggle, J. C. Physical Review B, Vol. 46, Issue 8 https://doi.org/10.1103/PhysRevB.46.4511	journal	August 1992
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
Electric modulation of magnetization at the BaTiO ₃ /La _0.67 Sr _0.33 MnO ₃ interfaces Lu, H.; George, T. A.; Wang, Y. Applied Physics Letters, Vol. 100, Issue 23 https://doi.org/10.1063/1.4726427	journal	June 2012
Band Offsets in Lattice-Matched Heterojunctions: A Model and First-Principles Calculations for GaAs/AlAs Baldereschi, Alfonso; Baroni, Stefano; Resta, Raffaele Physical Review Letters, Vol. 61, Issue 6 https://doi.org/10.1103/PhysRevLett.61.734	journal	August 1988
Structural phase diagram of ${La}_{1 - x} {Sr}_{x} Mn O_{3 + δ}$ : Relationship to magnetic and transport properties Mitchell, J. F.; Argyriou, D. N.; Potter, C. D. Physical Review B, Vol. 54, Issue 9 https://doi.org/10.1103/PhysRevB.54.6172	journal	September 1996
Avoiding the Polarization Catastrophe in ${LaAlO}_{3}$ Overlayers on ${SrTiO}_{3} (001)$ through Polar Distortion Pentcheva, Rossitza; Pickett, Warren E. Physical Review Letters, Vol. 102, Issue 10 https://doi.org/10.1103/PhysRevLett.102.107602	journal	March 2009
The structure and chemistry of the TiO2-rich surface of SrTiO3 (001) Erdman, Natasha; Poeppelmeier, Kenneth R.; Asta, Mark Nature, Vol. 419, Issue 6902 https://doi.org/10.1038/nature01010	journal	September 2002
Oxygen adsorption at ${La}_{1 - x} {Sr}_{x} {MnO}_{3}$ (001) surfaces: Predictions from first principles Piskunov, Sergei; Jacob, Timo; Spohr, Eckhard Physical Review B, Vol. 83, Issue 7 https://doi.org/10.1103/PhysRevB.83.073402	journal	February 2011
New Insights into the Strain Coupling to Surface Chemistry, Electronic Structure, and Reactivity of La _0.7 Sr _0.3 MnO ₃ Jalili, Helia; Han, Jeong Woo; Kuru, Yener The Journal of Physical Chemistry Letters, Vol. 2, Issue 7 https://doi.org/10.1021/jz200160b	journal	March 2011
Survey of materials selection for ceramic fuel cells II. Cathodes and anodes Steele, B. Solid State Ionics, Vol. 86-88 https://doi.org/10.1016/0167-2738(96)00291-3	journal	July 1996
First-principles study on energetics of intrinsic point defects in ${LaAlO}_{3}$ Luo, Xin; Wang, Biao; Zheng, Yue Physical Review B, Vol. 80, Issue 10 https://doi.org/10.1103/PhysRevB.80.104115	journal	September 2009
Novel magnetic phases in : a neutron diffraction study Sathe, V. G.; Paranjpe, S. K.; Siruguri, V. Journal of Physics: Condensed Matter, Vol. 10, Issue 18 https://doi.org/10.1088/0953-8984/10/18/014	journal	May 1998
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Neutron-diffraction study of the Jahn-Teller transition in stoichiometric ${LaMnO}_{3}$ Rodríguez-Carvajal, J.; Hennion, M.; Moussa, F. Physical Review B, Vol. 57, Issue 6 https://doi.org/10.1103/PhysRevB.57.R3189	journal	February 1998
Mechanism of La _0.6 Sr _0.4 Co _0.2 Fe _0.8 O ₃ cathode degradation Oh, Dongjo; Gostovic, Danijel; Wachsman, Eric D. Journal of Materials Research, Vol. 27, Issue 15 https://doi.org/10.1557/jmr.2012.222	journal	July 2012
Atomic relaxation and electronic redistribution of LaAlO3(001) surfaces Tang, Jin-Long; Zhu, Jun; Qin, Wen-Feng Physics Letters A, Vol. 365, Issue 1-2 https://doi.org/10.1016/j.physleta.2006.12.072	journal	May 2007
Oxygen transport in La1−xSrxMn1−yCoyO3±δ perovskites De Souza, R. A.; Kilner, J. A. Solid State Ionics, Vol. 126, Issue 1-2 https://doi.org/10.1016/S0167-2738(99)00228-3	journal	November 1999
A Perovskite Oxide Optimized for Oxygen Evolution Catalysis from Molecular Orbital Principles Suntivich, J.; May, K. J.; Gasteiger, H. A. Science, Vol. 334, Issue 6061 https://doi.org/10.1126/science.1212858	journal	October 2011
Plausible Concepts Necessary and Sufficient for Interpretation of Ceramic Grain-Boundary Phenomena: II, Solute Segregation, Grain-Boundary Diffusion, and General Discussion* Kingery, W. D. Journal of the American Ceramic Society, Vol. 57, Issue 2 https://doi.org/10.1111/j.1151-2916.1974.tb10818.x	journal	February 1974
Surface Reconstruction with a Fractional Hole: $(\sqrt{5} \times \sqrt{5}) R 26.6 °$ ${LaAlO}_{3}$ (001) Lanier, C. H.; Rondinelli, J. M.; Deng, B. Physical Review Letters, Vol. 98, Issue 8 https://doi.org/10.1103/PhysRevLett.98.086102	journal	February 2007
Soft X-Ray Spectroscopic Study of Dense Strontium-Doped Lanthanum Manganite Cathodes for Solid Oxide Fuel Cell Applications Piper, L. F. J.; Preston, A. R. H.; Cho, S. -W. Journal of The Electrochemical Society, Vol. 158, Issue 2 https://doi.org/10.1149/1.3519075	journal	January 2011
First-principles study of polar LaAlO (001) surface stabilization by point defects Seo, Hosung; Demkov, Alexander A. Physical Review B, Vol. 84, Issue 4 https://doi.org/10.1103/PhysRevB.84.045440	journal	July 2011
Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces Man, Isabela C.; Su, Hai‐Yan; Calle‐Vallejo, Federico ChemCatChem, Vol. 3, Issue 7 https://doi.org/10.1002/cctc.201000397	journal	March 2011
Space charge, elastic field, and dipole contributions to equilibrium solute segregation at interfaces Yan, M. F.; Cannon, R. M.; Bowen, H. K. Journal of Applied Physics, Vol. 54, Issue 2 https://doi.org/10.1063/1.332035	journal	February 1983
First-principles calculations of the atomic and electronic structure of $F$ centers in the bulk and on the (001) surface of $Sr Ti O_{3}$ Carrasco, J.; Illas, F.; Lopez, N. Physical Review B, Vol. 73, Issue 6 https://doi.org/10.1103/PhysRevB.73.064106	journal	February 2006
DFT plane wave calculations of the atomic and electronic structure of LaMnO3(001) surface Kotomin, E. A.; Evarestov, R. A.; Mastrikov, Yu. A. Physical Chemistry Chemical Physics, Vol. 7, Issue 11 https://doi.org/10.1039/b503272e	journal	January 2005
Oxidation-reduction behavior of undoped and Sr-doped LaMnO3 nonstoichiometry and defect structure Kuo, J. H.; Anderson, H. U.; Sparlin, D. M. Journal of Solid State Chemistry, Vol. 83, Issue 1 https://doi.org/10.1016/0022-4596(89)90053-4	journal	November 1989
Electron tunneling characteristics on La0.7Sr0.3MnO3 thin-film surfaces at high temperature Katsiev, Khabiboulakh; Yildiz, Bilge; Balasubramaniam, Kavaipatti Applied Physics Letters, Vol. 95, Issue 9 https://doi.org/10.1063/1.3204022	journal	August 2009
Surface exchange of oxygen in mixed conducting perovskite oxides Kilner, J. Solid State Ionics, Vol. 86-88 https://doi.org/10.1016/0167-2738(96)00153-1	journal	July 1996
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Suppression of Sr surface segregation in La _1−x Sr _x Co _1−y Fe _y O _3−δ : a first principles study Ding, Hepeng; Virkar, Anil V.; Liu, Meilin Phys. Chem. Chem. Phys., Vol. 15, Issue 2 https://doi.org/10.1039/C2CP43148C	journal	January 2013
Competing strain effects in reactivity of ${LaCoO}_{3}$ with oxygen Kushima, Akihiro; Yip, Sidney; Yildiz, Bilge Physical Review B, Vol. 82, Issue 11 https://doi.org/10.1103/PhysRevB.82.115435	journal	September 2010
Factors Governing Oxygen Reduction in Solid Oxide Fuel Cell Cathodes ^† Adler, Stuart B. Chemical Reviews, Vol. 104, Issue 10 https://doi.org/10.1021/cr020724o	journal	October 2004
Oxygen nonstoichiometry and defect equilibrium in the perovskite-type oxides La1−xSrxMnO3+d Mizusaki, J. Solid State Ionics, Vol. 129, Issue 1-4 https://doi.org/10.1016/S0167-2738(99)00323-9	journal	April 2000
Berry-phase theory of polar discontinuities at oxide-oxide interfaces Stengel, Massimiliano; Vanderbilt, David Physical Review B, Vol. 80, Issue 24 https://doi.org/10.1103/PhysRevB.80.241103	journal	December 2009
Accurate and simple analytic representation of the electron-gas correlation energy Perdew, John P.; Wang, Yue Physical Review B, Vol. 45, Issue 23, p. 13244-13249 https://doi.org/10.1103/PhysRevB.45.13244	journal	June 1992
X-ray photoelectron spectroscopy of La0.5Sr0.5MnO3 Wu, Qi-Hui; Liu, Meilin; Jaegermann, W. Materials Letters, Vol. 59, Issue 12 https://doi.org/10.1016/j.matlet.2004.12.036	journal	May 2005
A high-throughput infrastructure for density functional theory calculations Jain, Anubhav; Hautier, Geoffroy; Moore, Charles J. Computational Materials Science, Vol. 50, Issue 8 https://doi.org/10.1016/j.commatsci.2011.02.023	journal	June 2011
First-principles study on structures and energetics of intrinsic vacancies in ${SrTiO}_{3}$ Tanaka, Tomohito; Matsunaga, Katsuyuki; Ikuhara, Yuichi Physical Review B, Vol. 68, Issue 20 https://doi.org/10.1103/PhysRevB.68.205213	journal	November 2003
Anisotropic optical spectra in a detwinned ${LaMnO}_{3}$ crystal Tobe, K.; Kimura, T.; Okimoto, Y. Physical Review B, Vol. 64, Issue 18 https://doi.org/10.1103/PhysRevB.64.184421	journal	October 2001
Atomically resolved scanning tunneling microscopy on perovskite manganite single crystals Rößler, Sahana; Padmanabhan, B.; Elizabeth, Suja Applied Physics Letters, Vol. 96, Issue 20 https://doi.org/10.1063/1.3432753	journal	May 2010
Adsorption of atomic and molecular oxygen on the LaMnO3(001) surface: ab initio supercell calculations and thermodynamics Kotomin, Eugene A.; Mastrikov, Yuri A.; Heifets, Eugene Physical Chemistry Chemical Physics, Vol. 10, Issue 31 https://doi.org/10.1039/b804378g	journal	January 2008
A high-mobility electron gas at the LaAlO3/SrTiO3 heterointerface Ohtomo, A.; Hwang, H. Y. Nature, Vol. 427, Issue 6973 https://doi.org/10.1038/nature02308	journal	January 2004
Why some interfaces cannot be sharp Nakagawa, Naoyuki; Hwang, Harold Y.; Muller, David A. Nature Materials, Vol. 5, Issue 3, p. 204-209 https://doi.org/10.1038/nmat1569	journal	January 2006
Cation Size Mismatch and Charge Interactions Drive Dopant Segregation at the Surfaces of Manganite Perovskites Lee, Wonyoung; Han, Jeong Woo; Chen, Yan Journal of the American Chemical Society, Vol. 135, Issue 21 https://doi.org/10.1021/ja3125349	journal	May 2013
First-principles calculations of the electrical properties of $La Al O_{3}$ and its interface with Si Knizhnik, A. A.; Iskandarova, I. M.; Bagatur’yants, A. A. Physical Review B, Vol. 72, Issue 23 https://doi.org/10.1103/PhysRevB.72.235329	journal	December 2005
Electronic and ionic transport properties and other physical aspects of perovskites Goodenough, J. B. Reports on Progress in Physics, Vol. 67, Issue 11 https://doi.org/10.1088/0034-4885/67/11/R01	journal	September 2004
Prediction of solid oxide fuel cell cathode activity with first-principles descriptors Lee, Yueh-Lin; Kleis, Jesper; Rossmeisl, Jan Energy & Environmental Science, Vol. 4, Issue 10 https://doi.org/10.1039/c1ee02032c	journal	January 2011
Atomic, electronic and thermodynamic properties of cubic and orthorhombic LaMnO3 surfaces Mastrikov, Yu. A.; Heifets, E.; Kotomin, E. A. Surface Science, Vol. 603, Issue 2 https://doi.org/10.1016/j.susc.2008.11.034	journal	January 2009
Adsorbate-substrate and adsorbate-adsorbate interactions of Na and K adlayers on Al(111) Neugebauer, Jörg; Scheffler, Matthias Physical Review B, Vol. 46, Issue 24 https://doi.org/10.1103/PhysRevB.46.16067	journal	December 1992
LaMnO3+δRevisited Töpfer, J.; Goodenough, J. B. Journal of Solid State Chemistry, Vol. 130, Issue 1 https://doi.org/10.1006/jssc.1997.7287	journal	April 1997
First-principles calculations for SrTiO3() surface structure Heifets, E.; Eglitis, R. I.; Kotomin, E. A. Surface Science, Vol. 513, Issue 1 https://doi.org/10.1016/S0039-6028(02)01730-2	journal	July 2002
Electronic and Magnetic Properties of SrTiO3/LaAlO3 Interfaces from First Principles Chen, Hanghui; Kolpak, Alexie M.; Ismail-Beigi, Sohrab Advanced Materials, Vol. 22, Issue 26-27 https://doi.org/10.1002/adma.200903800	journal	April 2010
First-Principles Modeling of Electrostatically Doped Perovskite Systems Stengel, Massimiliano Physical Review Letters, Vol. 106, Issue 13 https://doi.org/10.1103/PhysRevLett.106.136803	journal	March 2011
The stability of ionic crystal surfaces Tasker, P. W. Journal of Physics C: Solid State Physics, Vol. 12, Issue 22 https://doi.org/10.1088/0022-3719/12/22/036	journal	November 1979
Oxidation energies of transition metal oxides within the $GGA + U$ framework Wang, Lei; Maxisch, Thomas; Ceder, Gerbrand Physical Review B, Vol. 73, Issue 19 https://doi.org/10.1103/PhysRevB.73.195107	journal	May 2006
Design principles for oxygen-reduction activity on perovskite oxide catalysts for fuel cells and metal–air batteries Suntivich, Jin; Gasteiger, Hubert A.; Yabuuchi, Naoaki Nature Chemistry, Vol. 3, Issue 7, p. 546-550 https://doi.org/10.1038/nchem.1069	journal	June 2011
Ab initio study of SrTiO3 surfaces Padilla, J.; Vanderbilt, David Surface Science, Vol. 418, Issue 1 https://doi.org/10.1016/S0039-6028(98)00670-0	journal	November 1998
Activity Enhancement of Dense Strontium-Doped Lanthanum Manganite Thin Films under Cathodic Polarization: A Combined AES and XPS Study la O’, G. J.; Savinell, R. F.; Shao-Horn, Y. Journal of The Electrochemical Society, Vol. 156, Issue 6 https://doi.org/10.1149/1.3116228	journal	January 2009
Ab initio energetics of $La B O_{3} (001)$ ( $B = Mn$ , Fe, Co, and Ni) for solid oxide fuel cell cathodes Lee, Yueh-Lin; Kleis, Jesper; Rossmeisl, Jan Physical Review B, Vol. 80, Issue 22 https://doi.org/10.1103/PhysRevB.80.224101	journal	December 2009
Variation of optical gaps in perovskite-type 3 d transition-metal oxides Arima, T.; Tokura, Y.; Torrance, J. B. Physical Review B, Vol. 48, Issue 23 https://doi.org/10.1103/PhysRevB.48.17006	journal	December 1993
Investigation of chemisorbed oxygen, surface segregation and effect of post-treatments on La0.8Sr0.2MnO3 powder and screen-printed layers for solid oxide fuel cell cathodes Caillol, N.; Pijolat, M.; Siebert, E. Applied Surface Science, Vol. 253, Issue 10 https://doi.org/10.1016/j.apsusc.2006.10.019	journal	March 2007
Solid Oxide Fuel Cell Cathodes: Polarization Mechanisms and Modeling of the Electrochemical Performance Fleig, Jürgen Annual Review of Materials Research, Vol. 33, Issue 1 https://doi.org/10.1146/annurev.matsci.33.022802.093258	journal	August 2003
Trends in Stability of Perovskite Oxides Calle-Vallejo, Federico; Martínez, José I.; García-Lastra, Juan M. Angewandte Chemie International Edition, Vol. 49, Issue 42 https://doi.org/10.1002/anie.201002301	journal	September 2010
A comparative study of the surface and bulk properties of lanthanum-strontium-manganese oxides La1âˆ’xSrxMnO3Â±Î´ as a function of Sr-content, oxygen potential and temperature Decorse, P. Solid State Ionics, Vol. 117, Issue 1-2 https://doi.org/10.1016/S0167-2738(98)00260-4	journal	February 1999
Prediction of Surface Oxygen Vacancy Concentrations of (La Lee, Yueh-Lin; Morgan, Dane 216th ECS Meeting, ECS Transactions https://doi.org/10.1149/1.3205838	conference	January 2009

Similar Records

Spin-polarized two-dimensional

t_{2 g}

electron gas: Ab initio study of EuO interface with oxygen-deficient

SrTi O_{3}

Journal Article · Mon Mar 19 00:00:00 EDT 2018 · Physical Review B · OSTI ID:1182847

Gao, Lingyuan; Demkov, Alexander A.

Spin-polarized two-dimensional

t_{2 g}

electron gas: Ab initio study of EuO interface with oxygen-deficient

SrTi O_{3}

Journal Article · Thu Mar 01 00:00:00 EST 2018 · Physical Review B · OSTI ID:1182847

Gao, Lingyuan; Demkov, Alexander A.

Exploring possible ferromagnetism of the

LaAl O_{3} / SrTi O_{3}

interface

Journal Article · Tue Oct 22 00:00:00 EDT 2019 · Physical Review Materials · OSTI ID:1182847

Wittlich, P.; Boschker, H.; Asaba, T.; +10 more

Title: Ab initio defect energetics of perovskite (001) surfaces for solid oxide fuel cells: A comparative study of LaMn O 3 versus SrTi O 3 and LaAl O 3

Citation Formats

References (93)

Similar Records

Related Subjects

Title: Ab initio defect energetics of perovskite (001) surfaces for solid oxide fuel cells: A comparative study of $LaMn O_{3}$ versus $SrTi O_{3}$ and $LaAl O_{3}$