Electronic states and magnetic structure at the Co3O4(110) surface: A first-principles study

Chen, Jia; Selloni, Annabella

doi:10.1103/PhysRevB.85.085306

Title: Electronic states and magnetic structure at the Co₃O₄(110) surface: A first-principles study

Authors:: Chen, Jia; Selloni, Annabella

Publication Date:: Mon Feb 13 00:00:00 EST 2012

Sponsoring Org.:: USDOE

OSTI Identifier:: 1099170

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: 85 Journal Issue: 8; Journal ID: ISSN 1098-0121

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Chen, Jia, and Selloni, Annabella. Electronic states and magnetic structure at the Co3O4(110) surface: A first-principles study.  United States: N. p., 2012. 
Web.  doi:10.1103/PhysRevB.85.085306.

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                    Chen, Jia, & Selloni, Annabella. Electronic states and magnetic structure at the Co3O4(110) surface: A first-principles study.  United States.  https://doi.org/10.1103/PhysRevB.85.085306

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                    Chen, Jia, and Selloni, Annabella. Mon .  
"Electronic states and magnetic structure at the Co3O4(110) surface: A first-principles study".  United States.  https://doi.org/10.1103/PhysRevB.85.085306.

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@article{osti_1099170,

  title        = {Electronic states and magnetic structure at the Co3O4(110) surface: A first-principles study},

  author       = {Chen, Jia and Selloni, Annabella},

  abstractNote = {},

  doi          = {10.1103/PhysRevB.85.085306},

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

  number       = 8,

  volume       = 85,

  place        = {United States},

  year         = {Mon Feb 13 00:00:00 EST 2012},

  month        = {Mon Feb 13 00:00:00 EST 2012}

}

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Title: Electronic states and magnetic structure at the Co3O4(110) surface: A first-principles study

Citation Formats

Methanol oxidation over model cobalt catalysts: Influence of the cobalt oxidation state on the reactivity journal, February 2010

Generalized Gradient Approximation Made Simple journal, October 1996

Nanostructured Cobalt Oxide Clusters in Mesoporous Silica as Efficient Oxygen-Evolving Catalysts journal, February 2009

Exchange Anisotropy in Nanocasted Co 3 O 4 Nanowires journal, December 2006

Ferrimagnetic Nanogranular Co 3 O 4 through Solvothermal Decomposition of Colloidally Dispersed Monolayers of α-Cobalt Hydroxide journal, June 2005

Room-temperature ferromagnetism in the mixtures of the TiO 2 and Co 3 O 4 powders journal, April 2009

Influence of side groups on 90° superexchange: A modification of the Goodenough-Kanamori-Anderson rules journal, August 1996

Interface and electronic characterization of thin epitaxial films journal, January 2009

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials journal, September 2009

Supercapacitive cobalt oxide (Co3O4) thin films by spray pyrolysis journal, August 2006

Intraparticle Magnetic Properties of Co 3 O 4 Nanocrystals journal, July 2001

Polarity of oxide surfaces and nanostructures journal, December 2007

Periodic Density Functional Theory and Atomistic Thermodynamic Studies of Cobalt Spinel Nanocrystals in Wet Environment: Molecular Interpretation of Water Adsorption Equilibria journal, November 2010

Periodic DFT and HR-STEM Studies of Surface Structure and Morphology of Cobalt Spinel Nanocrystals. Retrieving 3D Shapes from 2D Images journal, March 2011

Prediction of Uncompensated Polarity in Ultrathin Films journal, May 2007

Electrostatic stability of insulating surfaces: Theory and applications journal, November 2011

Electric polarization as a bulk quantity and its relation to surface charge journal, August 1993

Reducibility of Cobalt Species in Silica-Supported Fischer–Tropsch Catalysts journal, May 1997

Low-temperature oxidation of CO catalysed by Co3O4 nanorods journal, April 2009

Periodic density functional study of Co3O4 surfaces journal, January 2011

Surface composition and structure of Co3O4(110) and the effect of impurity segregation journal, July 2004

Decoupling of magnetic core and shell contributions in antiferromagnetic Co 3 O 4 nanostructures journal, October 2009

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism journal, April 1990

Optical investigation of charge-transfer transitions in spinel Co3O4 journal, June 2003

Electronic and Magnetic Properties of SrTiO3/LaAlO3 Interfaces from First Principles journal, April 2010

The stability of ionic crystal surfaces journal, November 1979

Stability of Polar Oxide Surfaces journal, April 2001

Selective Synthesis of Co 3 O 4 Nanocrystal with Different Shape and Crystal Plane Effect on Catalytic Property for Methane Combustion journal, December 2008

Evidence for surface states in a single 3 nm diameter Co3O4 nanowire journal, June 2010

Bulk and surface properties of spinel Co3O4 by density functional calculations journal, February 2009

Insights into Current Limitations of Density Functional Theory journal, August 2008

Composition, structure, and stability of RuO 2 ( 110 ) as a function of oxygen pressure journal, December 2001

Electronic structure and bonding properties of cobalt oxide in the spinel structure journal, June 2011

Linear response approach to the calculation of the effective interaction parameters in the LDA + U method journal, January 2005

Ab initio molecular dynamics with maximally localized Wannier functions journal, January 2003

Title: Electronic states and magnetic structure at the Co₃O₄(110) surface: A first-principles study

Methanol oxidation over model cobalt catalysts: Influence of the cobalt oxidation state on the reactivity
journal, February 2010

Generalized Gradient Approximation Made Simple
journal, October 1996

Nanostructured Cobalt Oxide Clusters in Mesoporous Silica as Efficient Oxygen-Evolving Catalysts
journal, February 2009

Exchange Anisotropy in Nanocasted Co ₃ O ₄ Nanowires
journal, December 2006

Ferrimagnetic Nanogranular Co ₃ O ₄ through Solvothermal Decomposition of Colloidally Dispersed Monolayers of α-Cobalt Hydroxide
journal, June 2005

Room-temperature ferromagnetism in the mixtures of the ${TiO}_{2}$ and ${Co}_{3} O_{4}$ powders
journal, April 2009

Influence of side groups on 90° superexchange: A modification of the Goodenough-Kanamori-Anderson rules
journal, August 1996

Interface and electronic characterization of thin epitaxial films
journal, January 2009

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

Supercapacitive cobalt oxide (Co3O4) thin films by spray pyrolysis
journal, August 2006

Intraparticle Magnetic Properties of Co ₃ O ₄ Nanocrystals
journal, July 2001

Polarity of oxide surfaces and nanostructures
journal, December 2007

Periodic Density Functional Theory and Atomistic Thermodynamic Studies of Cobalt Spinel Nanocrystals in Wet Environment: Molecular Interpretation of Water Adsorption Equilibria
journal, November 2010

Periodic DFT and HR-STEM Studies of Surface Structure and Morphology of Cobalt Spinel Nanocrystals. Retrieving 3D Shapes from 2D Images
journal, March 2011

Prediction of Uncompensated Polarity in Ultrathin Films
journal, May 2007

Electrostatic stability of insulating surfaces: Theory and applications
journal, November 2011

Electric polarization as a bulk quantity and its relation to surface charge
journal, August 1993

Reducibility of Cobalt Species in Silica-Supported Fischer–Tropsch Catalysts
journal, May 1997

Low-temperature oxidation of CO catalysed by Co₃O₄ nanorods
journal, April 2009

Periodic density functional study of Co3O4 surfaces
journal, January 2011

Surface composition and structure of Co3O4(110) and the effect of impurity segregation
journal, July 2004

Decoupling of magnetic core and shell contributions in antiferromagnetic Co ₃ O ₄ nanostructures
journal, October 2009

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
journal, April 1990

Optical investigation of charge-transfer transitions in spinel Co3O4
journal, June 2003

Electronic and Magnetic Properties of SrTiO3/LaAlO3 Interfaces from First Principles
journal, April 2010

The stability of ionic crystal surfaces
journal, November 1979

Stability of Polar Oxide Surfaces
journal, April 2001

Selective Synthesis of Co ₃ O ₄ Nanocrystal with Different Shape and Crystal Plane Effect on Catalytic Property for Methane Combustion
journal, December 2008

Evidence for surface states in a single 3 nm diameter Co3O4 nanowire
journal, June 2010

Bulk and surface properties of spinel Co3O4 by density functional calculations
journal, February 2009

Insights into Current Limitations of Density Functional Theory
journal, August 2008

Composition, structure, and stability of ${RuO}_{2} (110)$ as a function of oxygen pressure
journal, December 2001

Electronic structure and bonding properties of cobalt oxide in the spinel structure
journal, June 2011

Linear response approach to the calculation of the effective interaction parameters in the $LDA + U$ method
journal, January 2005

Ab initio molecular dynamics with maximally localized Wannier functions
journal, January 2003