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 $LaAl O_{3}$

Authors:: Lee, Yueh-Lin; Morgan, Dane

Publication Date:: Thu May 21 00:00:00 EDT 2015

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

OSTI Identifier:: 1182847

Grant/Contract Number:: SC0001284

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Review. B, Condensed Matter and Materials Physics

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

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Lee, Yueh-Lin, and Morgan, Dane. 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.  United States: N. p., 2015. 
Web.  doi:10.1103/PhysRevB.91.195430.

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                    Lee, Yueh-Lin, & Morgan, Dane. 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.  United States.  https://doi.org/10.1103/PhysRevB.91.195430

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                    Lee, Yueh-Lin, and Morgan, Dane. Thu .  
"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".  United States.  https://doi.org/10.1103/PhysRevB.91.195430.

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@article{osti_1182847,

  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},

  author       = {Lee, Yueh-Lin and Morgan, Dane},

  abstractNote = {},

  doi          = {10.1103/PhysRevB.91.195430},

  journal      = {Physical Review. B, Condensed Matter and Materials Physics},

  number       = 19,

  volume       = 91,

  place        = {United States},

  year         = {Thu May 21 00:00:00 EDT 2015},

  month        = {Thu May 21 00:00:00 EDT 2015}

}

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journal, February 1999

Decorse, P.
Solid State Ionics, Vol. 117, Issue 1-2
DOI: 10.1016/S0167-2738(98)00260-4

Prediction of Surface Oxygen Vacancy Concentrations of (La
conference, January 2009

Lee, Yueh-Lin; Morgan, Dane
216th ECS Meeting, ECS Transactions
DOI: 10.1149/1.3205838

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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

Origin of Sr segregation at La 1 − x Sr x MnO 3 surfaces journal, April 2011

Crystallographic studies of perovskite-like compounds. II. Rare earth alluminates journal, December 1956

Concentration of Vacancies at Metal-Oxide Surfaces: Case Study of MgO(100) journal, July 2013

A-Site Diffusion in La 1 − x Sr x MnO 3 : Ab Initio and Kinetic Monte Carlo Calculations journal, January 2013

Revealing the atomic structure and strontium distribution in nanometer-thick La0.8Sr0.2CoO3−δ grown on (001)-oriented SrTiO3 journal, January 2014

Surface strontium enrichment on highly active perovskites for oxygen electrocatalysis in solid oxide fuel cells journal, January 2012

Defect states in the high-dielectric-constant gate oxide LaAlO3 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 journal, January 2011

Projector augmented-wave method journal, December 1994

Sr Ti O 3 ( 001 ) ( 2 × 1 ) reconstructions: First-principles calculations of surface energy and atomic structure compared with scanning tunneling microscopy images journal, August 2004

Oxide superlattices with alternating p and n interfaces journal, July 2009

Electronic structure and thermodynamic stability of LaMnO 3 and La 1 − x Sr x MnO 3 (001) surfaces: Ab initio calculations journal, September 2008

In situ characterization of strontium surface segregation in epitaxial La0.7Sr0.3MnO3 thin films as a function of oxygen partial pressure journal, October 2008

Oxidation-reduction behavior of undoped and Sr-doped LaMnO3: Defect structure, electrical conductivity, and thermoelectric power journal, July 1990

Investigations of the electronic structure of d0 transition metal oxides belonging to the perovskite family journal, October 2003

Defect Chemistry of (La,Sr)MnO3 journal, January 1998

Imaging oxygen defects and their motion at a manganite surface journal, March 2011

Ab initio and empirical defect modeling of LaMnO 3±δ for solid oxidefuel cell cathodes journal, January 2012

Ab initio calculations of the LaMnO3 surface properties journal, November 2004

Catalytic Activity Enhancement for Oxygen Reduction on Epitaxial Perovskite Thin Films for Solid-Oxide Fuel Cells journal, June 2010

Refinement of the bulk defect model for LaxSr1−xMnO3±δ☆ journal, March 2008

The Defect Chemistry of LaMnO3+δ journal, May 1994

Surface segregation and restructuring of colossal-magnetoresistant manganese perovskites La 0.65 Sr 0.35 MnO 3 journal, December 2000

Polarity of oxide surfaces and nanostructures journal, December 2007

From ultrasoft pseudopotentials to the projector augmented-wave method journal, January 1999

Defect chemistry modelling of oxygen-stoichiometry, vacancy concentrations, and conductivity of (La1−xSrx)yMnO3±δ journal, April 2000

Tunable Metallicity of the La 5 / 8 Ca 3 / 8 MnO 3 ( 001 ) Surface by an Oxygen Overlayer 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 journal, August 1992

Periodic boundary conditions in ab initio calculations journal, February 1995

Electric modulation of magnetization at the BaTiO 3 /La 0.67 Sr 0.33 MnO 3 interfaces journal, June 2012

Band Offsets in Lattice-Matched Heterojunctions: A Model and First-Principles Calculations for GaAs/AlAs journal, August 1988

Structural phase diagram of La 1 − x Sr x Mn O 3 + δ : Relationship to magnetic and transport properties journal, September 1996

Avoiding the Polarization Catastrophe in LaAlO 3 Overlayers on SrTiO 3 ( 001 ) through Polar Distortion journal, March 2009

The structure and chemistry of the TiO2-rich surface of SrTiO3 (001) journal, September 2002

Oxygen adsorption at La 1 − x Sr x MnO 3 (001) surfaces: Predictions from first principles 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 journal, March 2011

Survey of materials selection for ceramic fuel cells II. Cathodes and anodes journal, July 1996

First-principles study on energetics of intrinsic point defects in LaAlO 3 journal, September 2009

Novel magnetic phases in : a neutron diffraction study journal, May 1998

Ab initiomolecular dynamics for liquid metals journal, January 1993

Neutron-diffraction study of the Jahn-Teller transition in stoichiometric LaMnO 3 journal, February 1998

Mechanism of La 0.6 Sr 0.4 Co 0.2 Fe 0.8 O 3 cathode degradation journal, July 2012

Atomic relaxation and electronic redistribution of LaAlO3(001) surfaces journal, May 2007

Oxygen transport in La1−xSrxMn1−yCoyO3±δ perovskites journal, November 1999

A Perovskite Oxide Optimized for Oxygen Evolution Catalysis from Molecular Orbital Principles journal, October 2011

Plausible Concepts Necessary and Sufficient for Interpretation of Ceramic Grain-Boundary Phenomena: II, Solute Segregation, Grain-Boundary Diffusion, and General Discussion* journal, February 1974

Surface Reconstruction with a Fractional Hole: ( 5 × 5 ) R 26.6 ° LaAlO 3 (001) journal, February 2007

Soft X-Ray Spectroscopic Study of Dense Strontium-Doped Lanthanum Manganite Cathodes for Solid Oxide Fuel Cell Applications journal, January 2011

First-principles study of polar LaAlO (001) surface stabilization by point defects journal, July 2011

Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces journal, March 2011

Space charge, elastic field, and dipole contributions to equilibrium solute segregation at interfaces 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 journal, February 2006

DFT plane wave calculations of the atomic and electronic structure of LaMnO3(001) surface journal, January 2005

Oxidation-reduction behavior of undoped and Sr-doped LaMnO3 nonstoichiometry and defect structure journal, November 1989

Electron tunneling characteristics on La0.7Sr0.3MnO3 thin-film surfaces at high temperature journal, August 2009

Surface exchange of oxygen in mixed conducting perovskite oxides journal, July 1996

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set 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 journal, January 2013

Competing strain effects in reactivity of LaCoO 3 with oxygen journal, September 2010

Factors Governing Oxygen Reduction in Solid Oxide Fuel Cell Cathodes † journal, October 2004

Oxygen nonstoichiometry and defect equilibrium in the perovskite-type oxides La1−xSrxMnO3+d journal, April 2000

Berry-phase theory of polar discontinuities at oxide-oxide interfaces journal, December 2009

Accurate and simple analytic representation of the electron-gas correlation energy journal, June 1992

X-ray photoelectron spectroscopy of La0.5Sr0.5MnO3 journal, May 2005

A high-throughput infrastructure for density functional theory calculations journal, June 2011

First-principles study on structures and energetics of intrinsic vacancies in SrTiO 3 journal, November 2003

Anisotropic optical spectra in a detwinned LaMnO 3 crystal journal, October 2001

Atomically resolved scanning tunneling microscopy on perovskite manganite single crystals journal, May 2010

Adsorption of atomic and molecular oxygen on the LaMnO3(001) surface: ab initio supercell calculations and thermodynamics journal, January 2008

A high-mobility electron gas at the LaAlO3/SrTiO3 heterointerface journal, January 2004

Why some interfaces cannot be sharp journal, January 2006

Cation Size Mismatch and Charge Interactions Drive Dopant Segregation at the Surfaces of Manganite Perovskites journal, May 2013

First-principles calculations of the electrical properties of La Al O 3 and its interface with Si journal, December 2005

Electronic and ionic transport properties and other physical aspects of perovskites journal, September 2004

Prediction of solid oxide fuel cell cathode activity with first-principles descriptors journal, January 2011

Atomic, electronic and thermodynamic properties of cubic and orthorhombic LaMnO3 surfaces journal, January 2009

Adsorbate-substrate and adsorbate-adsorbate interactions of Na and K adlayers on Al(111) journal, December 1992

LaMnO3+δRevisited journal, April 1997

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 $LaAl O_{3}$

Origin of Sr segregation at La $_{1 - x}$ Sr $_{x}$ MnO $_{3}$ surfaces
journal, April 2011

Crystallographic studies of perovskite-like compounds. II. Rare earth alluminates
journal, December 1956

Concentration of Vacancies at Metal-Oxide Surfaces: Case Study of MgO(100)
journal, July 2013

A-Site Diffusion in La _{1 − x} Sr _x MnO ₃ : Ab Initio and Kinetic Monte Carlo Calculations
journal, January 2013

Revealing the atomic structure and strontium distribution in nanometer-thick La0.8Sr0.2CoO3−δ grown on (001)-oriented SrTiO3
journal, January 2014

Surface strontium enrichment on highly active perovskites for oxygen electrocatalysis in solid oxide fuel cells
journal, January 2012

Defect states in the high-dielectric-constant gate oxide LaAlO3
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
journal, January 2011

Projector augmented-wave method
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
journal, August 2004

Oxide superlattices with alternating $p$ and $n$ interfaces
journal, July 2009

Electronic structure and thermodynamic stability of ${LaMnO}_{3}$ and ${La}_{1 - x} {Sr}_{x} {MnO}_{3}$ (001) surfaces: Ab initio calculations
journal, September 2008

In situ characterization of strontium surface segregation in epitaxial La0.7Sr0.3MnO3 thin films as a function of oxygen partial pressure
journal, October 2008

Oxidation-reduction behavior of undoped and Sr-doped LaMnO3: Defect structure, electrical conductivity, and thermoelectric power
journal, July 1990

Investigations of the electronic structure of d0 transition metal oxides belonging to the perovskite family
journal, October 2003

Defect Chemistry of (La,Sr)MnO3
journal, January 1998

Imaging oxygen defects and their motion at a manganite surface
journal, March 2011

Ab initio and empirical defect modeling of LaMnO _3±δ for solid oxidefuel cell cathodes
journal, January 2012

Ab initio calculations of the LaMnO3 surface properties
journal, November 2004

Catalytic Activity Enhancement for Oxygen Reduction on Epitaxial Perovskite Thin Films for Solid-Oxide Fuel Cells
journal, June 2010

Refinement of the bulk defect model for LaxSr1−xMnO3±δ☆
journal, March 2008

The Defect Chemistry of LaMnO3+δ
journal, May 1994

Surface segregation and restructuring of colossal-magnetoresistant manganese perovskites ${La}_{0.65} {Sr}_{0.35} {MnO}_{3}$
journal, December 2000

Polarity of oxide surfaces and nanostructures
journal, December 2007

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Defect chemistry modelling of oxygen-stoichiometry, vacancy concentrations, and conductivity of (La1−xSrx)yMnO3±δ
journal, April 2000

Tunable Metallicity of the ${La}_{5 / 8} {Ca}_{3 / 8} {MnO}_{3} (001)$ Surface by an Oxygen Overlayer
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
journal, August 1992

Periodic boundary conditions in ab initio calculations
journal, February 1995

Electric modulation of magnetization at the BaTiO ₃ /La _0.67 Sr _0.33 MnO ₃ interfaces
journal, June 2012

Band Offsets in Lattice-Matched Heterojunctions: A Model and First-Principles Calculations for GaAs/AlAs
journal, August 1988

Structural phase diagram of ${La}_{1 - x} {Sr}_{x} Mn O_{3 + δ}$ : Relationship to magnetic and transport properties
journal, September 1996

Avoiding the Polarization Catastrophe in ${LaAlO}_{3}$ Overlayers on ${SrTiO}_{3} (001)$ through Polar Distortion
journal, March 2009

The structure and chemistry of the TiO2-rich surface of SrTiO3 (001)
journal, September 2002

Oxygen adsorption at ${La}_{1 - x} {Sr}_{x} {MnO}_{3}$ (001) surfaces: Predictions from first principles
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
journal, March 2011

Survey of materials selection for ceramic fuel cells II. Cathodes and anodes
journal, July 1996

First-principles study on energetics of intrinsic point defects in ${LaAlO}_{3}$
journal, September 2009

Novel magnetic phases in : a neutron diffraction study
journal, May 1998

Ab initiomolecular dynamics for liquid metals
journal, January 1993

Neutron-diffraction study of the Jahn-Teller transition in stoichiometric ${LaMnO}_{3}$
journal, February 1998

Mechanism of La _0.6 Sr _0.4 Co _0.2 Fe _0.8 O ₃ cathode degradation
journal, July 2012

Atomic relaxation and electronic redistribution of LaAlO3(001) surfaces
journal, May 2007

Oxygen transport in La1−xSrxMn1−yCoyO3±δ perovskites
journal, November 1999

A Perovskite Oxide Optimized for Oxygen Evolution Catalysis from Molecular Orbital Principles
journal, October 2011

Plausible Concepts Necessary and Sufficient for Interpretation of Ceramic Grain-Boundary Phenomena: II, Solute Segregation, Grain-Boundary Diffusion, and General Discussion*
journal, February 1974

Surface Reconstruction with a Fractional Hole: $(\sqrt{5} \times \sqrt{5}) R 26.6 °$ ${LaAlO}_{3}$ (001)
journal, February 2007

Soft X-Ray Spectroscopic Study of Dense Strontium-Doped Lanthanum Manganite Cathodes for Solid Oxide Fuel Cell Applications
journal, January 2011

First-principles study of polar LaAlO (001) surface stabilization by point defects
journal, July 2011

Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces
journal, March 2011

Space charge, elastic field, and dipole contributions to equilibrium solute segregation at interfaces
journal, February 1983

First-principles calculations of the atomic and electronic structure of $F$ centers in the bulk and on the (001) surface of $Sr Ti O_{3}$
journal, February 2006

DFT plane wave calculations of the atomic and electronic structure of LaMnO3(001) surface
journal, January 2005

Oxidation-reduction behavior of undoped and Sr-doped LaMnO3 nonstoichiometry and defect structure
journal, November 1989

Electron tunneling characteristics on La0.7Sr0.3MnO3 thin-film surfaces at high temperature
journal, August 2009

Surface exchange of oxygen in mixed conducting perovskite oxides
journal, July 1996

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
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
journal, January 2013

Competing strain effects in reactivity of ${LaCoO}_{3}$ with oxygen
journal, September 2010

Factors Governing Oxygen Reduction in Solid Oxide Fuel Cell Cathodes ^†
journal, October 2004

Oxygen nonstoichiometry and defect equilibrium in the perovskite-type oxides La1−xSrxMnO3+d
journal, April 2000

Berry-phase theory of polar discontinuities at oxide-oxide interfaces
journal, December 2009

Accurate and simple analytic representation of the electron-gas correlation energy
journal, June 1992

X-ray photoelectron spectroscopy of La0.5Sr0.5MnO3
journal, May 2005

A high-throughput infrastructure for density functional theory calculations
journal, June 2011

First-principles study on structures and energetics of intrinsic vacancies in ${SrTiO}_{3}$
journal, November 2003

Anisotropic optical spectra in a detwinned ${LaMnO}_{3}$ crystal
journal, October 2001

Atomically resolved scanning tunneling microscopy on perovskite manganite single crystals
journal, May 2010

Adsorption of atomic and molecular oxygen on the LaMnO3(001) surface: ab initio supercell calculations and thermodynamics
journal, January 2008

A high-mobility electron gas at the LaAlO3/SrTiO3 heterointerface
journal, January 2004

Why some interfaces cannot be sharp
journal, January 2006

Cation Size Mismatch and Charge Interactions Drive Dopant Segregation at the Surfaces of Manganite Perovskites
journal, May 2013

First-principles calculations of the electrical properties of $La Al O_{3}$ and its interface with Si
journal, December 2005

Electronic and ionic transport properties and other physical aspects of perovskites
journal, September 2004

Prediction of solid oxide fuel cell cathode activity with first-principles descriptors
journal, January 2011

Atomic, electronic and thermodynamic properties of cubic and orthorhombic LaMnO3 surfaces
journal, January 2009

Adsorbate-substrate and adsorbate-adsorbate interactions of Na and K adlayers on Al(111)
journal, December 1992

LaMnO3+δRevisited
journal, April 1997

First-principles calculations for SrTiO3() surface structure
journal, July 2002