Energetics and approximate quasiparticle electronic structure of low-index surfaces of SnO2

Küfner, Sebastian; Schleife, André; Höffling, Benjamin; Bechstedt, Friedhelm

doi:10.1103/PhysRevB.86.075320

Title: Energetics and approximate quasiparticle electronic structure of low-index surfaces of SnO₂

Authors:: Küfner, Sebastian; Schleife, André; Höffling, Benjamin; Bechstedt, Friedhelm

Publication Date:: Wed Aug 29 00:00:00 EDT 2012

Sponsoring Org.:: USDOE

OSTI Identifier:: 1103214

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: 86 Journal Issue: 7; Journal ID: ISSN 1098-0121

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Küfner, Sebastian, Schleife, André, Höffling, Benjamin, and Bechstedt, Friedhelm. Energetics and approximate quasiparticle electronic structure of low-index surfaces of SnO2.  United States: N. p., 2012. 
Web.  doi:10.1103/PhysRevB.86.075320.

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                    Küfner, Sebastian, Schleife, André, Höffling, Benjamin, & Bechstedt, Friedhelm. Energetics and approximate quasiparticle electronic structure of low-index surfaces of SnO2.  United States.  https://doi.org/10.1103/PhysRevB.86.075320

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                    Küfner, Sebastian, Schleife, André, Höffling, Benjamin, and Bechstedt, Friedhelm. Wed .  
"Energetics and approximate quasiparticle electronic structure of low-index surfaces of SnO2".  United States.  https://doi.org/10.1103/PhysRevB.86.075320.

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@article{osti_1103214,

  title        = {Energetics and approximate quasiparticle electronic structure of low-index surfaces of SnO2},

  author       = {Küfner, Sebastian and Schleife, André and Höffling, Benjamin and Bechstedt, Friedhelm},

  abstractNote = {},

  doi          = {10.1103/PhysRevB.86.075320},

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

  number       = 7,

  volume       = 86,

  place        = {United States},

  year         = {Wed Aug 29 00:00:00 EDT 2012},

  month        = {Wed Aug 29 00:00:00 EDT 2012}

}

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Title: Energetics and approximate quasiparticle electronic structure of low-index surfaces of SnO2

Citation Formats

Projector augmented-wave method journal, December 1994

Prediction of Flatband Potentials at Semiconductor-Electrolyte Interfaces from Atomic Electronegativities journal, January 1978

Transparent Conducting Oxides for Photovoltaics: Manipulation of Fermi Level, Work Function and Energy Band Alignment journal, November 2010

Experiments on Ge-GaAs heterojunctions journal, September 1962

Erratum: “Screened hybrid density functionals applied to solids” [J. Chem. Phys. 124, 154709 (2006)] journal, December 2006

Surface Science Studies of Gas Sensing Materials: SnO2 journal, October 2006

Cohesive properties of crystalline solids by the generalized gradient approximation journal, November 1990

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

Polarity of oxide surfaces and nanostructures journal, December 2007

Electronic structure of tin dioxide surfaces journal, June 1983

Gas-phase-dependent properties of Sn O 2 (110), (100), and (101) single-crystal surfaces: Structure, composition, and electronic properties journal, October 2005

Surface relaxation of the (110) face of rutile SnO2 journal, January 1999

Origins of Coexistence of Conductivity and Transparency in SnO 2 journal, February 2002

Ab-initio theory of semiconductor band structures: New developments and progress journal, August 2009

Surface properties of antimony doped tin(IV) oxide: A study by electron spectroscopy journal, December 1982

X-ray diffraction study of the phase transitions and structural evolution of tin dioxide at high pressure:ffRelationships between structure types and implications for other rutile-type dioxides journal, May 1997

Electronic structure and optical properties of Sb-doped SnO2 journal, October 2009

Crystal growth in colloidal tin oxide nanocrystals induced by coalescence at room temperature journal, August 2003

The Compressibility of Media under Extreme Pressures journal, September 1944

Surface reconstructions of the SnO2 (110) face journal, January 1981

Disordered reconstructions of the reduced SnO2-(110) surface journal, April 2011

High dielectric constant gate oxides for metal oxide Si transistors journal, December 2005

Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)] journal, June 2006

Resistivity of polycrystalline zinc oxide films: current status and physical limit journal, October 2001

Electronic properties and stabilities of bulk and low-index surfaces of SnO in comparison with Sn O 2 : A first-principles density functional approach with an empirical correction of van der Waals interactions journal, January 2008

Dopability, Intrinsic Conductivity, and Nonstoichiometry of Transparent Conducting Oxides journal, January 2007

Electron transport properties of antimony doped SnO2 single crystalline thin films grown by plasma-assisted molecular beam epitaxy journal, November 2009

Quasiparticle band structure based on a generalized Kohn-Sham scheme journal, September 2007

Fully unconstrained noncollinear magnetism within the projector augmented-wave method journal, November 2000

Electronic properties of polar and nonpolar InN surfaces: A quasiparticle picture journal, November 2011

Surface Properties of Transparent Conducting Oxides from First Principles: In2O3, SnO2, and ZnO journal, January 2012

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

Resonant-photoemission study of SnO 2 : Cationic origin of the defect band-gap states journal, December 1990

Band structure and optical parameters of the SnO 2 ( 110 ) surface journal, July 2001

Self-Consistent Equations Including Exchange and Correlation Effects journal, November 1965

Transparent Conducting Oxides for Photovoltaics journal, March 2007

Electronic structure of SnO2 (110) surface journal, March 2000

X-Ray Diffraction Data for SnO 2 . An Illustration of the New Powder Data Evaluation Methods journal, September 1989

Fundamental limits on optical transparency of transparent conducting oxides: Free-carrier absorption in SnO 2 journal, January 2012

New Perspective on Formation Energies and Energy Levels of Point Defects in Nonmetals journal, February 2012

Structures of the 4 × 1 and 1 × 2 reconstructions of SnO 2 ( 110 ) journal, September 2000

Self-Consistent-Field X α Cluster Method for Polyatomic Molecules and Solids journal, February 1972

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal, July 1996

Influence of the surface reconstruction on the work function and surface conductance of (110)SnO2 journal, July 1982

Optical and energy-loss spectra of MgO, ZnO, and CdO from ab initio many-body calculations journal, July 2009

Special points for Brillouin-zone integrations journal, June 1976

The surface and materials science of tin oxide journal, January 2005

The Electronic Structure and Cohesive Energy of HfO2, ZrO2, TiO2, and SnO2 Crystals journal, August 1990

Reduced SnO2 surfaces by first-principles calculations journal, February 2004

Tin dioxide from first principles: Quasiparticle electronic states and optical properties journal, January 2011

Structure and Stability of a Homologous Series of Tin Oxides journal, January 2008

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

Free-electron behaviour of carriers in antimony-doped tin(IV) oxide: A study by electron spectroscopy journal, November 1982

Inhomogeneous Electron Gas journal, November 1964

Surface and bulk properties of sputter deposited undoped and Sb-doped SnO2 thin films journal, June 2009

Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation journal, September 1992

Energetics and structure of stoichiometric SnO2 surfaces studied by first-principles calculations journal, September 2000

Experimental determination of the electronic band structure of SnO2 journal, March 1998

Approximation to density functional theory for the calculation of band gaps of semiconductors journal, September 2008

Valence-band splittings in cubic and hexagonal AlN, GaN, and InN journal, December 2010

The stability of SnO 2 surfaces journal, October 1992

Oxygen vacancies and defect electronic states on the SnO 2 (110)- 1×1 surface journal, July 1988

Ground State of the Electron Gas by a Stochastic Method journal, August 1980

Influence of exchange and correlation on structural and electronic properties of AlN, GaN, and InN polytypes journal, November 2011

Effects of the Coulomb Correlation on the Calculated Results for Atoms with and without Spin Polarization journal, April 1971

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

The stability of ionic crystal surfaces journal, November 1979

Band-Gap Assignment in Sn O 2 by Two-Photon Spectroscopy journal, December 1978

Thermodynamic argument about SnO2 nanoribbon growth journal, July 2003

Band discontinuities at Si-TCO interfaces from quasiparticle calculations: Comparison of two alignment approaches journal, January 2012

Transparent Conducting Oxides journal, August 2000

Structural Studies of Rutile-Type Metal Dioxides journal, June 1997

Title: Energetics and approximate quasiparticle electronic structure of low-index surfaces of SnO₂

Projector augmented-wave method
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Prediction of Flatband Potentials at Semiconductor-Electrolyte Interfaces from Atomic Electronegativities
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Transparent Conducting Oxides for Photovoltaics: Manipulation of Fermi Level, Work Function and Energy Band Alignment
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Experiments on Ge-GaAs heterojunctions
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Surface Science Studies of Gas Sensing Materials: SnO2
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Polarity of oxide surfaces and nanostructures
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Gas-phase-dependent properties of $Sn O_{2}$ (110), (100), and (101) single-crystal surfaces: Structure, composition, and electronic properties
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Surface relaxation of the (110) face of rutile SnO2
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Origins of Coexistence of Conductivity and Transparency in ${SnO}_{2}$
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Ab-initio theory of semiconductor band structures: New developments and progress
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Surface properties of antimony doped tin(IV) oxide: A study by electron spectroscopy
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X-ray diffraction study of the phase transitions and structural evolution of tin dioxide at high pressure:ffRelationships between structure types and implications for other rutile-type dioxides
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Electronic structure and optical properties of Sb-doped SnO2
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Crystal growth in colloidal tin oxide nanocrystals induced by coalescence at room temperature
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The Compressibility of Media under Extreme Pressures
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Surface reconstructions of the SnO2 (110) face
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Disordered reconstructions of the reduced SnO2-(110) surface
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High dielectric constant gate oxides for metal oxide Si transistors
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Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)]
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Resistivity of polycrystalline zinc oxide films: current status and physical limit
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Electronic properties and stabilities of bulk and low-index surfaces of SnO in comparison with $Sn O_{2}$ : A first-principles density functional approach with an empirical correction of van der Waals interactions
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Dopability, Intrinsic Conductivity, and Nonstoichiometry of Transparent Conducting Oxides
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Electron transport properties of antimony doped SnO2 single crystalline thin films grown by plasma-assisted molecular beam epitaxy
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Quasiparticle band structure based on a generalized Kohn-Sham scheme
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Fully unconstrained noncollinear magnetism within the projector augmented-wave method
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Electronic properties of polar and nonpolar InN surfaces: A quasiparticle picture
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Surface Properties of Transparent Conducting Oxides from First Principles: In2O3, SnO2, and ZnO
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Composition, structure, and stability of ${RuO}_{2} (110)$ as a function of oxygen pressure
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Resonant-photoemission study of ${SnO}_{2}$ : Cationic origin of the defect band-gap states
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Band structure and optical parameters of the ${SnO}_{2} (110)$ surface
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Self-Consistent Equations Including Exchange and Correlation Effects
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Transparent Conducting Oxides for Photovoltaics
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Electronic structure of SnO2 (110) surface
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X-Ray Diffraction Data for SnO ₂ . An Illustration of the New Powder Data Evaluation Methods
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Fundamental limits on optical transparency of transparent conducting oxides: Free-carrier absorption in SnO ₂
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New Perspective on Formation Energies and Energy Levels of Point Defects in Nonmetals
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Structures of the $4 \times 1$ and $1 \times 2$ reconstructions of ${SnO}_{2} (110)$
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Self-Consistent-Field $X α$ Cluster Method for Polyatomic Molecules and Solids
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Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Influence of the surface reconstruction on the work function and surface conductance of (110)SnO2
journal, July 1982

Optical and energy-loss spectra of MgO, ZnO, and CdO from ab initio many-body calculations
journal, July 2009

Special points for Brillouin-zone integrations
journal, June 1976

The surface and materials science of tin oxide
journal, January 2005

The Electronic Structure and Cohesive Energy of HfO2, ZrO2, TiO2, and SnO2 Crystals
journal, August 1990

Reduced SnO2 surfaces by first-principles calculations
journal, February 2004

Tin dioxide from first principles: Quasiparticle electronic states and optical properties
journal, January 2011

Structure and Stability of a Homologous Series of Tin Oxides
journal, January 2008

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Free-electron behaviour of carriers in antimony-doped tin(IV) oxide: A study by electron spectroscopy
journal, November 1982

Inhomogeneous Electron Gas
journal, November 1964

Surface and bulk properties of sputter deposited undoped and Sb-doped SnO2 thin films
journal, June 2009

Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
journal, September 1992

Energetics and structure of stoichiometric SnO2 surfaces studied by first-principles calculations
journal, September 2000

Experimental determination of the electronic band structure of SnO2
journal, March 1998

Approximation to density functional theory for the calculation of band gaps of semiconductors
journal, September 2008

Valence-band splittings in cubic and hexagonal AlN, GaN, and InN
journal, December 2010

The stability of SnO ₂ surfaces
journal, October 1992

Oxygen vacancies and defect electronic states on the ${SnO}_{2}$ (110)- 1×1 surface
journal, July 1988

Ground State of the Electron Gas by a Stochastic Method
journal, August 1980

Influence of exchange and correlation on structural and electronic properties of AlN, GaN, and InN polytypes
journal, November 2011

Effects of the Coulomb Correlation on the Calculated Results for Atoms with and without Spin Polarization
journal, April 1971

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

The stability of ionic crystal surfaces
journal, November 1979

Band-Gap Assignment in Sn $O_{2}$ by Two-Photon Spectroscopy
journal, December 1978

Thermodynamic argument about SnO2 nanoribbon growth
journal, July 2003

Band discontinuities at Si-TCO interfaces from quasiparticle calculations: Comparison of two alignment approaches
journal, January 2012

Transparent Conducting Oxides
journal, August 2000

Structural Studies of Rutile-Type Metal Dioxides
journal, June 1997