Ab initio defect energetics of perovskite ( 001 ) surfaces for solid oxide fuel cells : A comparative study of LaMnO _ { 3 } versus SrTiO
暂无分享,去创建一个
[1] Y. Shao-horn,et al. Revealing the atomic structure and strontium distribution in nanometer-thick La0.8Sr0.2CoO3−δ grown on (001)-oriented SrTiO3 , 2014 .
[2] M. Scheffler,et al. Concentration of vacancies at metal-oxide surfaces: case study of MgO(100). , 2013, Physical review letters.
[3] Bilge Yildiz,et al. Cation size mismatch and charge interactions drive dopant segregation at the surfaces of manganite perovskites. , 2013, Journal of the American Chemical Society.
[4] D. Morgan,et al. A-Site Diffusion in La1-xSrxMnO3: Ab Initio and Kinetic Monte Carlo Calculations , 2013 .
[5] E. Tsymbal,et al. Electric modulation of magnetization at the BaTiO3/La0.67Sr0.33MnO3 interfaces , 2012 .
[6] D. Morgan,et al. Surface strontium enrichment on highly active perovskites for oxygen electrocatalysis in solid oxide fuel cells , 2012 .
[7] D. Morgan,et al. Ab initio and empirical defect modeling of LaMnO(3±δ) for solid oxide fuel cell cathodes. , 2012, Physical chemistry chemical physics : PCCP.
[8] J. Goodenough,et al. A Perovskite Oxide Optimized for Oxygen Evolution Catalysis from Molecular Orbital Principles , 2011, Science.
[9] D. Morgan,et al. Prediction of solid oxide fuel cell cathode activity with first-principles descriptors , 2011 .
[10] First-principles study of polar LaAlO (001) surface stabilization by point defects , 2011 .
[11] J. Goodenough,et al. Design principles for oxygen-reduction activity on perovskite oxide catalysts for fuel cells and metal-air batteries. , 2011, Nature chemistry.
[12] Meilin Liu,et al. 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 , 2011 .
[13] Anubhav Jain,et al. A high-throughput infrastructure for density functional theory calculations , 2011 .
[14] B. Yildiz,et al. New Insights into the Strain Coupling to Surface Chemistry, Electronic Structure, and Reactivity of La0.7Sr0.3MnO3 , 2011 .
[15] G. Aeppli,et al. Imaging oxygen defects and their motion at a manganite surface. , 2011, Nature communications.
[16] T. Jacob,et al. Oxygen adsorption at La 1-x Sr x MnO 3 (001) surfaces: Predictions from first principles , 2011 .
[17] W. Harrison. The origin of Sr segregation at La1-xSrxMnO3 surfaces , 2011, 1101.5414.
[18] M. Stengel. First-principles modeling of electrostatically doped perovskite systems. , 2010, Physical review letters.
[19] Jan Rossmeisl,et al. Universality in Oxygen Evolution Electrocatalysis on Oxide , 2011 .
[20] J. Rossmeisl,et al. Trends in stability of perovskite oxides. , 2010, Angewandte Chemie.
[21] Bilge Yildiz,et al. Competing strain effects in reactivity of LaCoO 3 with oxygen , 2010 .
[22] Y. Orikasa,et al. Catalytic activity enhancement for oxygen reduction on epitaxial perovskite thin films for solid-oxide fuel cells. , 2010, Angewandte Chemie.
[23] F. Steglich,et al. Atomically resolved scanning tunneling microscopy on perovskite manganite single crystals , 2010 .
[24] Dane Morgan,et al. Ab initio energetics of LaBO3(001) (B=Mn, Fe, Co, and Ni) for solid oxide fuel cell cathodes , 2009 .
[25] D. Morgan,et al. Prediction of Surface Oxygen Vacancy Concentrations of (La1-xSrx)MnO3 , 2009 .
[26] Biao Wang,et al. First-principles study on energetics of intrinsic point defects in LaAlO 3 , 2009 .
[27] Berry-phase theory of polar discontinuities at oxide-oxide interfaces , 2009, 0909.1500.
[28] B. Yildiz,et al. Electron tunneling characteristics on La[subscript 0.7]Sr[subscript 0.3]MnO[subscript 3] thin-film surfaces at high temperature , 2009 .
[29] P. Littlewood,et al. Oxide superlattices with alternating p and n interfaces , 2009, 0905.0881.
[30] J. Maier,et al. Atomic, electronic and thermodynamic properties of cubic and orthorhombic LaMnO3 surfaces , 2009 .
[31] W. Pickett,et al. Avoiding the polarization catastrophe in LaAlO3 overlayers on SrTiO3(001) through polar distortion. , 2008, Physical review letters.
[32] T. Ward,et al. Tunable Metallicity of the La 5 = 8 Ca 3 = 8 MnO 3 ð 001 Þ Surface by an Oxygen Overlayer , 2009 .
[33] T. Fister,et al. In situ characterization of strontium surface segregation in epitaxial La0.7Sr0.3MnO3 thin films as a function of oxygen partial pressure , 2008 .
[34] J. Maier,et al. Adsorption of atomic and molecular oxygen on the LaMnO3(001) surface: ab initio supercell calculations and thermodynamics. , 2008, Physical chemistry chemical physics : PCCP.
[35] Meilin Liu,et al. Refinement of the bulk defect model for LaxSr1 − xMnO3 ± δ , 2008 .
[36] Atomic relaxation and electronic redistribution of LaAlO3(001) surfaces , 2007 .
[37] E. Siebert,et al. 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 , 2007 .
[38] F. Finocchi,et al. Polarity of oxide surfaces and nanostructures , 2007 .
[39] Surface Reconstruction with a Fractional Hole : , 2007 .
[40] J. Robertson,et al. Defect states in the high-dielectric-constant gate oxide LaAlO3 , 2006 .
[41] Gerbrand Ceder,et al. Oxidation energies of transition metal oxides within the GGA+U framework , 2006 .
[42] D. Muller,et al. Why some interfaces cannot be sharp , 2005, cond-mat/0510491.
[43] B. Potapkin,et al. First-principles calculations of the electrical properties ofLaAlO3and its interface with Si , 2005 .
[44] W. Jaegermann,et al. X-ray photoelectron spectroscopy of La0.5Sr0.5MnO3 , 2005 .
[45] R. Evarestov,et al. DFT plane wave calculations of the atomic and electronic structure of LaMnO3 (001) surface. , 2005, Physical chemistry chemical physics : PCCP.
[46] M. Rȩkas,et al. Defect Chemistry of (La,Sr)MnO3 , 2005 .
[47] R. Evarestov,et al. Ab initio calculations of the LaMnO3 surface properties , 2004 .
[48] S. Adler. Factors governing oxygen reduction in solid oxide fuel cell cathodes. , 2004, Chemical reviews.
[49] John B. Goodenough,et al. Electronic and ionic transport properties and other physical aspects of perovskites , 2004 .
[50] M. Finnis,et al. SrTiO3 (001) (2x1) reconstructions: first-principles calculations of surface energy and atomic structure compared with scanning tunnelling microscopy images , 2004 .
[51] Akira Ohtomo,et al. A high-mobility electron gas at the LaAlO3/SrTiO3 heterointerface , 2004, Nature.
[52] Juergen Fleig. Solid Oxide Fuel Cell Cathodes: Polarization Mechanisms and Modeling of the Electrochemical Performance , 2003 .
[53] P. Woodward,et al. Investigations of the electronic structure of d0 transition metal oxides belonging to the perovskite family , 2003 .
[54] K. Kendall,et al. High temperature solid oxide fuel cells : fundamentals, design and applicatons , 2003 .
[55] N. Erdman,et al. The structure and chemistry of the TiO2-rich surface of SrTiO3 (001) , 2002, Nature.
[56] J. Maier,et al. First-principles calculations for SrTiO3(100) surface structure , 2002 .
[57] Y. Okimoto,et al. Anisotropic optical spectra in a detwinned LaMnO 3 crystal , 2001 .
[58] H. Inaba,et al. Oxygen nonstoichiometry and defect equilibrium in the perovskite-type oxides La1−xSrxMnO3+d , 2000 .
[59] F. Poulsen. Defect chemistry modelling of oxygen-stoichiometry, vacancy concentrations, and conductivity of (La1−xSrx)yMnO3±δ , 2000 .
[60] P. Dowben,et al. Surface segregation and restructuring of colossal- magnetoresistant manganese perovskites , 2000 .
[61] J. Kilner,et al. Oxygen transport in La1−xSrxMn1−yCoyO3±δ perovskites: Part II. Oxygen surface exchange , 1999 .
[62] P. Decorse,et al. A comparative study of the surface and bulk properties of lanthanum-strontium-manganese oxides La1−xSrxMnO3±δ as a function of Sr-content, oxygen potential and temperature , 1999 .
[63] G. Kresse,et al. From ultrasoft pseudopotentials to the projector augmented-wave method , 1999 .
[64] S. K. Paranjpe,et al. Novel magnetic phases in : a neutron diffraction study , 1998 .
[65] D. Vanderbilt,et al. Ab-initio study of SrTiO3 surfaces , 1998, cond-mat/9802207.
[66] J. Rodríguez-Carvajal,et al. Neutron-diffraction study of the Jahn-Teller transition in stoichiometric LaMnO 3 , 1998 .
[67] Kresse,et al. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. , 1996, Physical review. B, Condensed matter.
[68] S. Bader,et al. Structural phase diagram of La1-xSrxMnO3+ delta : Relationship to magnetic and transport properties. , 1996, Physical review. B, Condensed matter.
[69] B. Steele. Survey of materials selection for ceramic fuel cells II. Cathodes and anodes , 1996 .
[70] J. Kilner,et al. Surface exchange of oxygen in mixed conducting perovskite oxides , 1996 .
[71] W. J. Orville-Thomas. Atoms in Molecules — a Quantum Theory , 1996 .
[72] Payne,et al. Periodic boundary conditions in ab initio calculations. , 1995, Physical review. B, Condensed matter.
[73] Blöchl,et al. Projector augmented-wave method. , 1994, Physical review. B, Condensed matter.
[74] Hafner,et al. Ab initio molecular dynamics for liquid metals. , 1995, Physical review. B, Condensed matter.
[75] Tokura,et al. Variation of optical gaps in perovskite-type 3d transition-metal oxides. , 1993, Physical review. B, Condensed matter.
[76] Scheffler,et al. Adsorbate-substrate and adsorbate-adsorbate interactions of Na and K adlayers on Al(111). , 1992, Physical review. B, Condensed matter.
[77] Uchida,et al. Controlled-valence properties of La1-xSrxFeO3 and La1-xSrxMnO3 studied by soft-x-ray absorption spectroscopy. , 1992, Physical review. B, Condensed matter.
[78] Wang,et al. Accurate and simple analytic representation of the electron-gas correlation energy. , 1992, Physical review. B, Condensed matter.
[79] J. H. Kuo,et al. Oxidation-reduction behavior of undoped and Sr-doped LaMnO3: Defect structure, electrical conductivity, and thermoelectric power , 1990 .
[80] H. Anderson,et al. Oxidation-reduction behavior of undoped and Sr-doped LaMnO3 nonstoichiometry and defect structure , 1989 .
[81] R. M. Cannon,et al. Space charge, elastic field, and dipole contributions to equilibrium solute segregation at interfaces , 1983 .
[82] P. W. Tasker,et al. The stability of ionic crystal surfaces , 1979 .
[83] W. Kingery. Plausible Concepts Necessary and Sufficient for Interpretation of Ceramic Grain‐Boundary Phenomena: II, Solute Segregation, Grain‐Boundary Diffusion, and General Discussion* , 1974 .
[84] S. Geller,et al. Crystallographic studies of perovskite‐like compounds. II. Rare earth alluminates , 1956 .