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Volumn 118, Issue 25, 2014, Pages 13346-13356

First-principles study of lanthanum strontium manganite: Insights into electronic structure and oxygen vacancy formation

Author keywords

[No Author keywords available]

Indexed keywords

CATHODES; DEFECT DENSITY; DENSITY FUNCTIONAL THEORY; ELECTRODES; ELECTRONIC STRUCTURE; FUEL CELLS; GROUND STATE; IONS; LANTHANUM; LANTHANUM COMPOUNDS; LOW TEMPERATURE PHENOMENA; LOW TEMPERATURE TESTING; MAGNETIC MOMENTS; MANGANESE; OXYGEN; SOLID OXIDE FUEL CELLS (SOFC); TEMPERATURE; VACANCIES;

EID: 84908390237     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp500352h     Document Type: Article
Times cited : (94)

References (73)
  • 1
    • 0035540766 scopus 로고    scopus 로고
    • The physics of manganites: Structure and transport
    • Salamon, M. B.; Jaime, M. The Physics of Manganites: Structure and Transport. Rev. Mod. Phys. 2001, 73, 583-628.
    • (2001) Rev. Mod. Phys. , vol.73 , pp. 583-628
    • Salamon, M.B.1    Jaime, M.2
  • 2
    • 0032510576 scopus 로고    scopus 로고
    • Lattice effects in magnetoresistive manganese perovskites
    • Millis, A. J. Lattice Effects in Magnetoresistive Manganese Perovskites. Nature 1998, 392, 147-150.
    • (1998) Nature , vol.392 , pp. 147-150
    • Millis, A.J.1
  • 4
    • 77951171603 scopus 로고    scopus 로고
    • Solid oxide fuel cell commercialization, research, and challenges
    • Wachsman, E. D.; Singhal, S. C. Solid Oxide Fuel Cell Commercialization, Research, and Challenges. Am. Ceram. Soc. Bull. 2010, 89, 22-32.
    • (2010) Am. Ceram. Soc. Bull. , vol.89 , pp. 22-32
    • Wachsman, E.D.1    Singhal, S.C.2
  • 5
    • 76249126639 scopus 로고    scopus 로고
    • Materials for solid oxide fuel cells
    • Jacobson, A. J. Materials for Solid Oxide Fuel Cells. Chem. Mater. 2010, 22, 660-674.
    • (2010) Chem. Mater. , vol.22 , pp. 660-674
    • Jacobson, A.J.1
  • 6
    • 55149115112 scopus 로고    scopus 로고
    • Development of lanthanum strontium manganite perovskite cathode materials of solid oxide fuel cells: A review
    • Jiang, S. P. Development of Lanthanum Strontium Manganite Perovskite Cathode Materials of Solid Oxide Fuel Cells: A Review. J. Mater. Sci. 2008, 43, 6799-6833.
    • (2008) J. Mater. Sci. , vol.43 , pp. 6799-6833
    • Jiang, S.P.1
  • 7
    • 7644237552 scopus 로고    scopus 로고
    • Factors governing oxygen reduction in solid oxide fuel cell cathodes
    • Adler, S. B. Factors Governing Oxygen Reduction in Solid Oxide Fuel Cell Cathodes. Chem. Rev. 2004, 104, 4791-4843.
    • (2004) Chem. Rev. , vol.104 , pp. 4791-4843
    • Adler, S.B.1
  • 8
    • 80054812870 scopus 로고    scopus 로고
    • Electrochemical i n v e s t i g a t i o n o f Oxygen Re d u c t i o n Re a c t i o n on La0.6Sr0.4Co0.2Fe0.8O3 Cathodes Deposited by Electrostatic Spray Deposition
    • Marinha, D.; Dessemond, L.; Djurado, E. Electrochemical I n v e s t i g a t i o n o f Oxygen Re d u c t i o n Re a c t i o n on La0.6Sr0.4Co0.2Fe0.8O3 Cathodes Deposited by Electrostatic Spray Deposition. J. Power Sources 2012, 197, 80-87.
    • (2012) J. Power Sources , vol.197 , pp. 80-87
    • Marinha, D.1    Dessemond, L.2    Djurado, E.3
  • 9
    • 78649348802 scopus 로고    scopus 로고
    • First-principles modelling of complex perovskite (ba1-xsrx)(co1-yfey)-o3 for solid oxide fuel cell and gas separation membrane applications
    • Mastrikov, Y. A.; Kuklja, M. M.; Kotomin, E. A.; Maier, J. First-Principles Modelling of Complex Perovskite (Ba1-xSrx)(Co1-yFey)-O3 for Solid Oxide Fuel Cell and Gas Separation Membrane Applications. Energy Environ. Sci. 2010, 3, 1544-1550.
    • (2010) Energy Environ. Sci. , vol.3 , pp. 1544-1550
    • Mastrikov, Y.A.1    Kuklja, M.M.2    Kotomin, E.A.3    Maier, J.4
  • 12
    • 79958030733 scopus 로고    scopus 로고
    • Enhancement of La0.6Sr0.4Co0.2Fe0.8O3 Durability and urface Electrocatalytic Activity by La0.85Sr0.15mno3 Investigated Using a New Test Electrode Platform
    • Lynch, M. E.; Yang, L.; Qin, W.; Choi, J.-J.; Liu, M.; Blinn, K.; Liu, M. Enhancement of La0.6Sr0.4Co0.2Fe0.8O3 Durability and urface Electrocatalytic Activity by La0.85Sr0.15MnO3 Investigated Using a New Test Electrode Platform. Energy Environ. Sci. 2011, 4, 2249-2258.
    • (2011) Energy Environ. Sci. , vol.4 , pp. 2249-2258
    • Lynch, M.E.1    Yang, L.2    Qin, W.3    Choi, J.-J.4    Liu, M.5    Blinn, K.6    Liu, M.7
  • 14
    • 34948853924 scopus 로고    scopus 로고
    • Computational study on the catalytic mechanism of oxygen reduction on la0.5sr0.5mno3 in solid oxide fuel cells
    • Choi, Y.; Lin, M. C.; Liu, M. Computational Study on the Catalytic Mechanism of Oxygen Reduction on La0.5Sr0.5MnO3 in Solid Oxide Fuel Cells. Angew. Chem., Int. Ed. 2007, 46, 7214-7219.
    • (2007) Angew. Chem., Int. Ed. , vol.46 , pp. 7214-7219
    • Choi, Y.1    Lin, M.C.2    Liu, M.3
  • 15
    • 0026400920 scopus 로고
    • Nonstoichiometry and thermochemical stability of the perovskite-type la1-xsrxmno3
    • Mizusaki, J.; Tagawa, H.; Naraya, K.; Sasamoto, T. Nonstoichiometry and Thermochemical Stability of the Perovskite-type La1-xSrxMnO3. Solid State Ionics 1991, 49, 111-118.
    • (1991) Solid State Ionics , vol.49 , pp. 111-118
    • Mizusaki, J.1    Tagawa, H.2    Naraya, K.3    Sasamoto, T.4
  • 16
    • 0033877821 scopus 로고    scopus 로고
    • Defect chemistry modeling of oxygen-stoichiometry, vacancy concentrations, and conductivity of (la1-xsrx)mno3
    • Poulsen, F. W. Defect Chemistry Modeling of Oxygen-Stoichiometry, Vacancy Concentrations, and Conductivity of (La1-xSrx)MnO3. Solid State Ionics 2000, 129, 145-162.
    • (2000) Solid State Ionics , vol.129 , pp. 145-162
    • Poulsen, F.W.1
  • 18
    • 84885675839 scopus 로고    scopus 로고
    • Ab initio evaluation of oxygen diffusivity in lafeo3: The role of lanthanum vacancies
    • Ritzmann, A. M.; Munoz-Garcá , A. B.; Pavone, M.; Keith, J. A.; Carter, E. A. Ab Initio Evaluation of Oxygen Diffusivity in LaFeO3: The Role of Lanthanum Vacancies. MRS Commun. 2013, 3, 161-166.
    • (2013) MRS Commun. , vol.3 , pp. 161-166
    • Ritzmann, A.M.1    Munoz-Garca, A.B.2    Pavone, M.3    Keith, J.A.4    Carter, E.A.5
  • 20
    • 84871336293 scopus 로고    scopus 로고
    • Formation and migration of oxygen vacancies in la1-xsrxco1-yfeyo3 perovskites: Insight from ab initio calculations and comparison with ba1-xsrxco1-yfeyo3
    • Mastrikov, Y. A.; Merkle, R.; Kotomin, E. A.; Kuklja, M. M.; Maier, J. Formation and Migration of Oxygen Vacancies in La1-xSrxCo1-yFeyO3 Perovskites: Insight from Ab Initio Calculations and Comparison with Ba1-xSrxCo1-yFeyO3. Phys. Chem. Chem. Phys. 2013, 15, 911-918.
    • (2013) Phys. Chem. Chem. Phys. , vol.15 , pp. 911-918
    • Mastrikov, Y.A.1    Merkle, R.2    Kotomin, E.A.3    Kuklja, M.M.4    Maier, J.5
  • 21
    • 84875440806 scopus 로고    scopus 로고
    • Combined theoretical and experimental analysis of processes determining cathode performance in solid oxide fuel cells
    • Kuklja, M. M.; Kotomin, E. A.; Merkle, R.; Mastrikov, Y. A.; Maier, J. Combined Theoretical and Experimental Analysis of Processes Determining Cathode Performance in Solid Oxide Fuel Cells. Phys. Chem. Chem. Phys. 2013, 15, 5443-5471.
    • (2013) Phys. Chem. Chem. Phys. , vol.15 , pp. 5443-5471
    • Kuklja, M.M.1    Kotomin, E.A.2    Merkle, R.3    Mastrikov, Y.A.4    Maier, J.5
  • 22
    • 74049133217 scopus 로고    scopus 로고
    • Solid-state materials for clean energy: Insights from atomic-scale modeling
    • Islam, M. S.; Slater, P. R. Solid-State Materials for Clean Energy: Insights from Atomic-Scale Modeling. MRS Bull. 2009, 34, 935-941.
    • (2009) MRS Bull. , vol.34 , pp. 935-941
    • Islam, M.S.1    Slater, P.R.2
  • 23
    • 77954704746 scopus 로고    scopus 로고
    • Ab initio energetics of labo3 (001) (b = mn, fe, co and ni) for solid oxide fuel cell cathodes
    • Lee, Y.-L.; Kleis, J.; Rossmeisl, J.; Morgan, D. Ab Initio Energetics of LaBO3 (001) (B = Mn, Fe, Co and Ni) for Solid Oxide Fuel Cell Cathodes. Phys. Rev. B 2009, 80, 224101.
    • (2009) Phys. Rev. B , vol.80 , pp. 224101
    • Lee, Y.-L.1    Kleis, J.2    Rossmeisl, J.3    Morgan, D.4
  • 24
    • 82955194697 scopus 로고    scopus 로고
    • Ab Initio and Empirical Defect Modeling of lamno3 For Solid Oxide Fuel Cell Cathodes
    • Lee, Y.-L.; Morgan, D. Ab Initio and Empirical Defect Modeling of LaMnO3 for Solid Oxide Fuel Cell Cathodes. Phys. Chem. Chem. Phys. 2012, 14, 290-302.
    • (2012) Phys. Chem. Chem. Phys. , vol.14 , pp. 290-302
    • Lee, Y.-L.1    Morgan, D.2
  • 25
    • 77649092366 scopus 로고    scopus 로고
    • Pathways for oxygen incorporation in mixed conducting perovskites: A dft-based mechanistic analysis for (la, sr)mno3
    • Mastrikov, Y. A.; Merkle, R.; Heifets, E.; Kotomin, E. A.; Maier, J. Pathways for Oxygen Incorporation in Mixed Conducting Perovskites: A DFT-Based Mechanistic Analysis for (La, Sr)MnO3. J. Phys. Chem. C 2010, 114, 3017-3027.
    • (2010) J. Phys. Chem. C , vol.114 , pp. 3017-3027
    • Mastrikov, Y.A.1    Merkle, R.2    Heifets, E.3    Kotomin, E.A.4    Maier, J.5
  • 26
    • 79953797462 scopus 로고    scopus 로고
    • New insights into the strain coupling to surface chemistry, electronic structure, and reactivity of la0.7sr0.3mno3
    • Jalili, H.; Han, J. W.; Kuru, Y.; Cai, Z.; Yildiz, B. New Insights into the Strain Coupling to Surface Chemistry, Electronic Structure, and Reactivity of La0.7Sr0.3MnO3. J. Phys. Chem. Lett. 2011, 2, 801-807.
    • (2011) J. Phys. Chem. Lett. , vol.2 , pp. 801-807
    • Jalili, H.1    Han, J.W.2    Kuru, Y.3    Cai, Z.4    Yildiz, B.5
  • 27
    • 84870934165 scopus 로고    scopus 로고
    • Suppression of sr surface segregation in la1-xsrxco1-yfeyo3
    • Ding, H.; Virkar, A. V.; Liu, M.; Liu, F. Suppression of Sr Surface Segregation in La1-xSrxCo1-yFeyO3. Phys. Chem. Chem. Phys. 2013, 15, 489-496.
    • (2013) Phys. Chem. Chem. Phys. , vol.15 , pp. 489-496
    • Ding, H.1    Virkar, A.V.2    Liu, M.3    Liu, F.4
  • 28
    • 56349147494 scopus 로고    scopus 로고
    • First-Principles Characterization of Ni Diffusion Kinetics in -nial
    • Marino, K. A.; Carter, E. A. First-Principles Characterization of Ni Diffusion Kinetics in -NiAl. Phys. Rev. B 2008, 78, 184105.
    • (2008) Phys. Rev. B , vol.78 , pp. 184105
    • Marino, K.A.1    Carter, E.A.2
  • 29
    • 4244129856 scopus 로고
    • Relations between the concentrations of imperfections in crystalline solids
    • Kröger, F. A.; Vink, H. J. Relations between the Concentrations of Imperfections in Crystalline Solids. Solid State Phys. 1956, 3, 307-435.
    • (1956) Solid State Phys. , vol.3 , pp. 307-435
    • Kroger, F.A.1    Vink, H.J.2
  • 30
    • 0032649012 scopus 로고    scopus 로고
    • Oxygen surface exchange in mixed ionic electronic conductor membranes
    • Kim, S.; Yang, Y. L.; Jacobson, A. J.; Abeles, B. Oxygen Surface Exchange in Mixed Ionic Electronic Conductor Membranes. Solid State Ionics 1999, 121, 31-36.
    • (1999) Solid State Ionics , vol.121 , pp. 31-36
    • Kim, S.1    Yang, Y.L.2    Jacobson, A.J.3    Abeles, B.4
  • 31
    • 80053316882 scopus 로고    scopus 로고
    • Prediction of solid oxide fuel cell cathode activity with first-principles descriptors
    • Lee, Y.-L.; Kleis, J.; Rossmeisl, J.; Shao-Horn, Y.; Morgan, D. Prediction of Solid Oxide Fuel Cell Cathode Activity with First-Principles Descriptors. Energy Environ. Sci. 2011, 4, 3966-3970.
    • (2011) Energy Environ. Sci. , vol.4 , pp. 3966-3970
    • Lee, Y.-L.1    Kleis, J.2    Rossmeisl, J.3    Shao-Horn, Y.4    Morgan, D.5
  • 32
    • 82555161594 scopus 로고    scopus 로고
    • Quantum-mechanics-based design principles for solid oxide fuel cell cathode materials
    • Pavone, M.; Ritzmann, A. M.; Carter, E. A. Quantum-Mechanics-Based Design Principles for Solid Oxide Fuel Cell Cathode Materials. Energy Environ. Sci. 2011, 4, 4933-4937.
    • (2011) Energy Environ. Sci. , vol.4 , pp. 4933-4937
    • Pavone, M.1    Ritzmann, A.M.2    Carter, E.A.3
  • 34
    • 0031647726 scopus 로고    scopus 로고
    • Defect chemistry of (la,sr)mno3
    • Nowotny, J.; Rekas, M. Defect Chemistry of (La,Sr)MnO3. J. Am. Ceram. Soc. 1998, 81, 67-80.
    • (1998) J. Am. Ceram. Soc. , vol.81 , pp. 67-80
    • Nowotny, J.1    Rekas, M.2
  • 38
    • 0024626653 scopus 로고
    • Crystallographic, thermal and electrochemical properties of the system la1-xsrxmno3 for high temperature solid electrolyte fuel cells
    • Hammouche, A.; Siebert, E.; Hammou, A. Crystallographic, Thermal and Electrochemical Properties of the System La1-xSrxMnO3 for High Temperature Solid Electrolyte Fuel Cells. Mater. Res. Bull. 1989, 24, 367-380.
    • (1989) Mater. Res. Bull. , vol.24 , pp. 367-380
    • Hammouche, A.1    Siebert, E.2    Hammou, A.3
  • 41
    • 10644250257 scopus 로고
    • Inhomogeneous electron gas
    • Hohenberg, P.; Kohn, W. Inhomogeneous Electron Gas. Phys. Rev. 1964, 136, B864
    • (1964) Phys. Rev. , vol.136 , pp. B864
    • Hohenberg, P.1    Kohn, W.2
  • 42
    • 0042113153 scopus 로고
    • Self-consistent equations including exchange and correlation effects
    • Kohn, W.; Sham, L. J. Self-Consistent Equations Including Exchange and Correlation Effects. Phys. Rev. 1965, 140, A1133.
    • (1965) Phys. Rev. , vol.140 , pp. A1133
    • Kohn, W.1    Sham, L.J.2
  • 43
    • 4243943295 scopus 로고    scopus 로고
    • Generalized gradient approximation made simple
    • Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple. Phys. Rev. Lett. 1996, 77, 3865.
    • (1996) Phys. Rev. Lett. , vol.77 , pp. 3865
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 44
    • 49449085576 scopus 로고    scopus 로고
    • Challenges in modeling materials properties without experimental input
    • Carter, E. A. Challenges in Modeling Materials Properties Without Experimental Input. Science 2008, 321, 800-803.
    • (2008) Science , vol.321 , pp. 800-803
    • Carter, E.A.1
  • 45
    • 35949006498 scopus 로고
    • Density-functional theory and strong interactions: Orbital ordering in mott-hubbard insulators
    • Liechtenstein, A. I.; Anisimov, V. I.; Zaanen, J. Density-Functional Theory and Strong Interactions: Orbital Ordering in Mott-Hubbard Insulators. Phys. Rev. B 1995, 52, R5467.
    • (1995) Phys. Rev. B , vol.52 , pp. R5467
    • Liechtenstein, A.I.1    Anisimov, V.I.2    Zaanen, J.3
  • 46
    • 0000189651 scopus 로고
    • Density-Functional Thermochemistry. III. The Role of Exact Exchange
    • Becke, A. Density-Functional Thermochemistry. III. The Role of Exact Exchange. J. Chem. Phys. 1993, 98, 5648-5652.
    • (1993) J. Chem. Phys. , vol.98 , pp. 5648-5652
    • Becke, A.1
  • 47
    • 0001486791 scopus 로고    scopus 로고
    • Electron-energy-loss spectra and the structural stability of nickel oxide: An lsda+u study
    • Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.; Humphreys, C. J.; Sutton, A. P. Electron-Energy-Loss Spectra and the Structural Stability of Nickel Oxide: An LSDA+U Study. Phys. Rev. B 1998, 57, 1505.
    • (1998) Phys. Rev. B , vol.57 , pp. 1505
    • Dudarev, S.L.1    Botton, G.A.2    Savrasov, S.Y.3    Humphreys, C.J.4    Sutton, A.P.5
  • 48
    • 0012842779 scopus 로고    scopus 로고
    • First-principles calculations of the electronic structure and spectra of strongly correlated systems: The lda+u method
    • Anisimov, V. I.; Aryasetiawan, F.; Lichtenstein, A. First-Principles Calculations of the Electronic Structure and Spectra of Strongly Correlated Systems: The LDA+U Method. J. Phys.: Condens. Matter 1997, 9, 767-808.
    • (1997) J. Phys.: Condens. Matter , vol.9 , pp. 767-808
    • Anisimov, V.I.1    Aryasetiawan, F.2    Lichtenstein, A.3
  • 49
    • 15444366598 scopus 로고    scopus 로고
    • Linear response approach to the calculation of the effective interaction parameters in the lda-u method
    • Cococcioni, M.; de Gironcoli, S. Linear Response Approach to the Calculation of the Effective Interaction Parameters in the LDA-U Method. Phys. Rev. B 2005, 71, 035105.
    • (2005) Phys. Rev. B , vol.71 , pp. 035105
    • Cococcioni, M.1    De Gironcoli, S.2
  • 50
    • 46849113036 scopus 로고    scopus 로고
    • Rotationally invariant ab initio evaluation of coulomb and exchange parameters for dft+u calculations
    • Mosey, N. J.; Liao, P.; Carter, E. A. Rotationally Invariant Ab Initio Evaluation of Coulomb and Exchange Parameters for DFT+U Calculations. J. Chem. Phys. 2008, 129, 14103.
    • (2008) J. Chem. Phys. , vol.129 , pp. 14103
    • Mosey, N.J.1    Liao, P.2    Carter, E.A.3
  • 51
    • 35648937089 scopus 로고    scopus 로고
    • Ab initio evaluation of coulomb and exchange parameters for dft+u calculations
    • Mosey, N. J.; Carter, E. A. Ab Initio Evaluation of Coulomb and Exchange Parameters for DFT+U Calculations. Phys. Rev. B 2006, 76, 155123.
    • (2006) Phys. Rev. B , vol.76 , pp. 155123
    • Mosey, N.J.1    Carter, E.A.2
  • 52
    • 34347326216 scopus 로고    scopus 로고
    • Ground-state properties of multivalent manganese oxides: Density functional and hybrid density functional calculations
    • Franchini, C.; Podlucky, R.; Paier, J.; Marsman, M.; Kresse, G. Ground-State Properties of Multivalent Manganese Oxides: Density Functional and Hybrid Density Functional Calculations. Phys. Rev. B 2007, 75, 195128.
    • (2007) Phys. Rev. B , vol.75 , pp. 195128
    • Franchini, C.1    Podlucky, R.2    Paier, J.3    Marsman, M.4    Kresse, G.5
  • 53
    • 33646343022 scopus 로고    scopus 로고
    • Oxidation energies of transition metal oxides within the gga+u framework
    • Wang, L.; Maxisch, T.; Ceder, G. Oxidation Energies of Transition Metal Oxides within the GGA+U Framework. Phys. Rev. B 2006, 73, 195107.
    • (2006) Phys. Rev. B , vol.73 , pp. 195107
    • Wang, L.1    Maxisch, T.2    Ceder, G.3
  • 54
    • 84861033889 scopus 로고    scopus 로고
    • Band gap engineering of mno via zno alloying: A potential new visible-light photocatalyst
    • Kanan, D. K.; Carter, E. A. Band Gap Engineering of MnO via ZnO Alloying: A Potential New Visible-Light Photocatalyst. J. Phys. Chem. C 2012, 116, 9876-9887.
    • (2012) J. Phys. Chem. C , vol.116 , pp. 9876-9887
    • Kanan, D.K.1    Carter, E.A.2
  • 55
    • 0037799714 scopus 로고    scopus 로고
    • Hybrid functionals based on a screened coulomb potential
    • Heyd, J.; Scuseria, G. E.; Ernzerhof, M. Hybrid Functionals Based on a Screened Coulomb Potential. J. Chem. Phys. 2003, 118, 8207;
    • (2003) J. Chem. Phys. , vol.118 , pp. 8207
    • Heyd, J.1    Scuseria, G.E.2    Ernzerhof, M.3
  • 57
    • 33845518500 scopus 로고    scopus 로고
    • Influence of the exchange screening parameter on the performance of screened hybrid functional
    • Krukau, A. V.; Vydrov, O. A.; Izmaylov, A. F.; Scuseria, G. E. Influence of the Exchange Screening Parameter on the Performance of Screened Hybrid Functional. J. Chem. Phys. 2006, 125, 224106.
    • (2006) J. Chem. Phys. , vol.125 , pp. 224106
    • Krukau, A.V.1    Vydrov, O.A.2    Izmaylov, A.F.3    Scuseria, G.E.4
  • 58
    • 84858432951 scopus 로고    scopus 로고
    • The first-principles treatment of the electron-correlation and spin-orbital effects in uranium mononitride nuclear fuels
    • Gryaznov, D.; Heifets, E.; Kotomin, E. The First-Principles Treatment of the Electron-Correlation and Spin-Orbital Effects in Uranium Mononitride Nuclear Fuels. Phys. Chem. Chem. Phys. 2012, 14, 4482-4490.
    • (2012) Phys. Chem. Chem. Phys. , vol.14 , pp. 4482-4490
    • Gryaznov, D.1    Heifets, E.2    Kotomin, E.3
  • 59
    • 35949007146 scopus 로고
    • Ab initio molecular dynamics for open-shell transition metals
    • Kresse, G.; Hafner. Ab Initio Molecular Dynamics for Open-Shell Transition Metals. J. Phys. Rev. B 1993, 48, 13115.
    • (1993) J. Phys. Rev. B , vol.48 , pp. 13115
    • Kresse, G.1    Hafner2
  • 60
    • 2442537377 scopus 로고    scopus 로고
    • Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
    • Kresse, G.; Furthmúller, J. Efficient Iterative Schemes for Ab Initio Total-Energy Calculations Using a Plane-Wave Basis Set. Phys. Rev. B 1996, 54, 11169.
    • (1996) Phys. Rev. B , vol.54 , pp. 11169
    • Kresse, G.1    Furthmuller, J.2
  • 61
    • 0030190741 scopus 로고    scopus 로고
    • Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
    • Kresse, G.; Furthmúller. Efficiency of Ab-Initio Total Energy Calculations for Metals and Semiconductors Using a Plane-Wave Basis Set. Comput. Mater. Sci. 1996, 6, 15-50.
    • (1996) Comput. Mater. Sci. , vol.6 , pp. 15-50
    • Kresse, G.1    Furthmuller2
  • 62
    • 0011236321 scopus 로고    scopus 로고
    • From ultrasoft pseudopotentials to the projector augmented-wave method
    • Kresse, G.; Joubert, D. From Ultrasoft Pseudopotentials to the Projector Augmented-Wave Method. Phys. Rev. B 1999, 59, 1758.
    • (1999) Phys. Rev. B , vol.59 , pp. 1758
    • Kresse, G.1    Joubert, D.2
  • 63
    • 1842816907 scopus 로고
    • Special points for brillouin-zone integrations
    • Monkhorst, H. J.; Pack, J. D. Special Points for Brillouin-Zone Integrations. Phys. Rev. B 1976, 13, 5188.
    • (1976) Phys. Rev. B , vol.13 , pp. 5188
    • Monkhorst, H.J.1    Pack, J.D.2
  • 64
    • 80054733564 scopus 로고    scopus 로고
    • Effects of antisite defects on the formation of oxygen vacancies in sr2femoo6: Implications for ion and electron transport
    • Munoz-Garcá , A. B.; Pavone, M.; Carter, E. A. Effects of Antisite Defects on the Formation of Oxygen Vacancies in Sr2FeMoO6: Implications for Ion and Electron Transport. Chem. Mater. 2011, 23, 4525-4536.
    • (2011) Chem. Mater. , vol.23 , pp. 4525-4536
    • Munoz-Garca, A.B.1    Pavone, M.2    Carter, E.A.3
  • 65
    • 84882276807 scopus 로고    scopus 로고
    • Ab Initio DFT+U Analysis of Oxygen Vacancy Formation and Migration in La1-Xsrxfeo3 (x = 0, 0.25, 0.50)
    • Ritzmann, A. M.; Munoz-Garcia, A. B.; Pavone, M.; Keith, J. A.; Carter, E. A. Ab Initio DFT+U Analysis of Oxygen Vacancy Formation and Migration in La1-xSrxFeO3 (x = 0, 0.25, 0.50). Chem. Mater. 2013, 25, 3011-3019.
    • (2013) Chem. Mater. , vol.25 , pp. 3011-3019
    • Ritzmann, A.M.1    Munoz-Garcia, A.B.2    Pavone, M.3    Keith, J.A.4    Carter, E.A.5
  • 68
    • 49449097052 scopus 로고    scopus 로고
    • Insights into current limitations of density functional theory
    • Cohen, A. J.; Mori-Sanchez, P.; Yang, W. T. Insights into Current Limitations of Density Functional Theory. Science 2008, 321, 792-794.
    • (2008) Science , vol.321 , pp. 792-794
    • Cohen, A.J.1    Mori-Sanchez, P.2    Yang, W.T.3
  • 69
    • 79955031513 scopus 로고    scopus 로고
    • First-Principles Calculations of Oxygen Vacancy Formation and Migration in Mixed Conducting Ba1-Xsrxco1-Yfeyo3 Perovskites
    • Kotomin, E. A.; Mastrikov, Yu. A.; Kuklja, M. M.; Merkle, R.; Roytburd, A.; Maier, J. First-Principles Calculations of Oxygen Vacancy Formation and Migration in Mixed Conducting Ba1-xSrxCo1-yFeyO3 Perovskites. Solid State Ionics 2011, 188, 1-5.
    • (2011) Solid State Ionics , vol.188 , pp. 1-5
    • Kotomin, E.A.1    Mastrikov Yu., A.2    Kuklja, M.M.3    Merkle, R.4    Roytburd, A.5    Maier, J.6
  • 70
    • 0003527051 scopus 로고
    • Ionization potentials and ionization limits derived from the analyses of optical spectra; nat
    • Washington, D.C.
    • Moore, C. E. Ionization Potentials and Ionization Limits Derived from the Analyses of Optical Spectra; Nat. Stand. Ref. Data Ser.; National Bureau of Standards: Washington, D.C., 1970.
    • (1970) Stand. Ref. Data Ser.; National Bureau of Standards
    • Moore, C.E.1
  • 71
    • 84859958492 scopus 로고    scopus 로고
    • Unveiling Structure-Property Relationships in Sr2Fe1.5Mo0.5O6, an Electrode Material for symmetricsolid Oxide Fuel Cells
    • Munoz-García, A. B.; Bugaris, D. E.; Pavone, M.; Hodges, J. P.; Huq, A.; Chen, F.; zur Loye, H.-C.; Carter, E. A. Unveiling Structure-Property Relationships in Sr2Fe1.5Mo0.5O6, an Electrode Material for SymmetricSolid Oxide Fuel Cells. J. Am. Chem. Soc. 2012, 134, 6826-6833.
    • (2012) J. Am. Chem. Soc. , vol.134 , pp. 6826-6833
    • Munoz-García, A.B.1    Bugaris, D.E.2    Pavone, M.3    Hodges, J.P.4    Huq, A.5    Chen, F.6    Zur Loye, H.-C.7    Carter, E.A.8
  • 72
    • 84875823475 scopus 로고    scopus 로고
    • Oxide Ion Transport in Sr2Fe1.5Mo0.5O6, a Mixed Ion-Electron Conductor: New Insights from First Principles Modeling
    • Munoz-García, A. B.; Pavone, M.; Ritzmann, A. M.; Carter, E. A. Oxide Ion Transport in Sr2Fe1.5Mo0.5O6, a Mixed Ion-Electron Conductor: New Insights from First Principles Modeling. Phys. Chem. Chem. Phys. 2013, 15, 6250-6259.
    • (2013) Phys. Chem. Chem. Phys. , vol.15 , pp. 6250-6259
    • Munoz-García, A.B.1    Pavone, M.2    Ritzmann, A.M.3    Carter, E.A.4
  • 73
    • 0033745841 scopus 로고    scopus 로고
    • Effects of film thickness on surface flatness and physical properties in la1-xsrxmno3 thin films investigated by scanning tunneling microscopy
    • Okawa, N.; Tanaka, H.; Akiyama, R.; Matsumoto, T.; Kawai, T. Effects of Film Thickness on Surface Flatness and Physical Properties in La1-xSrxMnO3 Thin Films Investigated by Scanning Tunneling Microscopy. Solid State Commun. 2000, 114, 601-605.
    • (2000) Solid State Commun. , vol.114 , pp. 601-605
    • Okawa, N.1    Tanaka, H.2    Akiyama, R.3    Matsumoto, T.4    Kawai, T.5


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