Band-gap engineering in TiO2-based ternary oxides

McLeod, J. A.; Green, R. J.; Kurmaev, E. Z.; Kumada, N.; Belik, A. A.; Moewes, A.

doi:10.1103/PhysRevB.85.195201

Title: Band-gap engineering in TiO₂-based ternary oxides

Authors:: McLeod, J. A.; Green, R. J.; Kurmaev, E. Z.; Kumada, N.; Belik, A. A.; Moewes, A.

Publication Date:: Fri May 04 00:00:00 EDT 2012

Sponsoring Org.:: USDOE

OSTI Identifier:: 1098874

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: 19; Journal ID: ISSN 1098-0121

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    McLeod, J. A., Green, R. J., Kurmaev, E. Z., Kumada, N., Belik, A. A., and Moewes, A. Band-gap engineering in TiO2-based ternary oxides.  United States: N. p., 2012. 
Web.  doi:10.1103/PhysRevB.85.195201.

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                    McLeod, J. A., Green, R. J., Kurmaev, E. Z., Kumada, N., Belik, A. A., & Moewes, A. Band-gap engineering in TiO2-based ternary oxides.  United States.  https://doi.org/10.1103/PhysRevB.85.195201

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                    McLeod, J. A., Green, R. J., Kurmaev, E. Z., Kumada, N., Belik, A. A., and Moewes, A. Fri .  
"Band-gap engineering in TiO2-based ternary oxides".  United States.  https://doi.org/10.1103/PhysRevB.85.195201.

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@article{osti_1098874,

  title        = {Band-gap engineering in TiO2-based ternary oxides},

  author       = {McLeod, J. A. and Green, R. J. and Kurmaev, E. Z. and Kumada, N. and Belik, A. A. and Moewes, A.},

  abstractNote = {},

  doi          = {10.1103/PhysRevB.85.195201},

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

  number       = 19,

  volume       = 85,

  place        = {United States},

  year         = {Fri May 04 00:00:00 EDT 2012},

  month        = {Fri May 04 00:00:00 EDT 2012}

}

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Works referenced in this record:

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Title: Band-gap engineering in TiO2-based ternary oxides

Citation Formats

Resolved Quadrupolar Transition in Ti O 2 journal, December 1977

Band structures of TiO2 doped with N, C and B journal, April 2006

Generalized Gradient Approximation Made Simple journal, October 1996

On the X-ray emission spectra from FeAl journal, December 1979

Narrowing the search for potential hydrogen-generating photocatalysts journal, January 2009

Electrochemical Photolysis of Water at a Semiconductor Electrode journal, July 1972

Band structure engineering of semiconductors for enhanced photoelectrochemical water splitting: The case of TiO 2 journal, July 2010

Structural properties, infrared reflectivity, and Raman modes of SnO at high pressure journal, November 2004

Sol-Gel Processing of Bi2Ti2O7 and Bi2Ti4O11 Films with Photocatalytic Activity: Sol-Gel Processing of Bi2Ti2O7 and Bi2Ti4O11 Films journal, April 2010

Analysis of electronic structures of 3d transition metal-doped TiO 2 based on band calculations journal, October 2002

Visible-Light Photocatalysis in Nitrogen-Doped Titanium Oxides journal, July 2001

First-principles study of ground- and excited-state properties of MgO , ZnO , and CdO polymorphs journal, June 2006

Powder profile refinement of lead zirconate titanate at several temperatures. II. Pure PbTiO 3 journal, April 1978

Ferroelectric distortion and electronic structure in Bi4Ti3O12 journal, March 2007

Electronic properties of transition-metal oxides—I journal, January 1957

Phase stability in ferroelectric bismuth titanate: a first-principles study journal, April 2008

Über Untersuchungen an Wismutoxid-Aufdampfschichten. I. Herstellung sowie elektrische und optische Eigenschaften journal, January 1969

First-principles indicators of metallicity and cation off-centricity in the IV-VI rocksalt chalcogenides of divalent Ge, Sn, and Pb journal, March 2003

First experimental results from IBM/TENN/TULANE/LLNL/LBL undulator beamline at the advanced light source journal, February 1995

Applications of Engel and Vosko’s generalized gradient approximation in solids journal, September 1994

Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential journal, June 2009

p-channel thin-film transistor using p-type oxide semiconductor, SnO journal, July 2008

Optical properties of anatase (TiO2) journal, October 1994

Optimizing photoelectrochemical properties of TiO 2 by chemical codoping journal, November 2010

Oxygen 1 s x-ray-absorption edges of transition-metal oxides journal, September 1989

Stability and dynamics of carbon and nitrogen dopants in anatase TiO 2 : A density functional theory study journal, April 2010

Electronic structures of rocksalt, litharge, and herzenbergite SnO by density functional theory journal, December 2004

Enhancement of the photoelectrochemical conversion efficiency of nanotubular TiO 2 photoanodes using nitrogen plasma assisted surface modification journal, January 2009

Low temperature neutron diffraction studies on Bi4Ti3O12 journal, May 2007

Pb displacements in Pb(Zr,Ti) O 3 perovskites journal, February 1996

Oxygen 1 s x-ray absorption of tetravalent titanium oxides: A comparison with single-particle calculations journal, July 1993

Oxygen vacancy formation energy and its effect on spontaneous polarization in Bi 4 Ti 3 O 12 : A first-principles theoretical study journal, September 2008

Performance and capabilities of the Canadian Dragon: The SGM beamline at the Canadian Light Source journal, November 2007

Efficient Photochemical Water Splitting by a Chemically Modified n-TiO2 journal, September 2002

Photocatalytic production of hydrogen from water using TiO2 and B/TiO2 journal, May 2000

Combined structural refinement of Bi4Ti3O12 using X-ray and neutron powder diffraction data journal, May 2004

Effect of doping mode on the photocatalytic activities of Mo/TiO2 journal, May 2004

Monoxyde quadratique PbOα(I): Description de la transition structurale ferroe´lastique journal, May 1985

Electronic Structure of Transition Metal Ions in a Tetrahedral Lattice journal, August 1960

The structures of α- and β-Bi2Ti4O11 journal, February 1995

VESTA : a three-dimensional visualization system for electronic and structural analysis journal, May 2008

Advances in computational studies of energy materials journal, July 2010

Is the Band Gap of Pristine TiO 2 Narrowed by Anion- and Cation-Doping of Titanium Dioxide in Second-Generation Photocatalysts? journal, December 2006

Direction-dependent initial-state relaxation in oxygen K x-ray emission journal, November 1985

Preparation and crystal structure of a new tin titanate containing Sn2+; Sn2TiO4 journal, June 2009

Preparation and characterization of the Sb-doped TiO2 photocatalysts journal, January 2001

Nitrogen-Concentration Dependence on Photocatalytic Activity of TiO 2 - x N x Powders journal, June 2003

Electronic structure of the α and δ phases of Bi 2 O 3 : A combined ab initio and x-ray spectroscopy study journal, June 2006

Synthesis and visible light photocatalysis water splitting property of chromium-doped Bi4Ti3O12 journal, December 2009

H in rutile-type compounds: I. Single-crystal neutron and X-ray diffraction study of H in rutile journal, June 1995

Band gaps and electronic structure of alkaline-earth and post-transition-metal oxides journal, June 2010

Hydrogen Production over Titania-Based Photocatalysts journal, April 2010

Structure and Bonding in SnWO 4 , PbWO 4 , and BiVO 4 : Lone Pairs vs Inert Pairs journal, May 2007

Electronic structure of Bi M O 3 multiferroics and related oxides journal, April 2010

Electrical and Optical Properties of Lead Oxide Single Crystals journal, March 1968

Stereochemistry of post-transition metal oxides: revision of the classical lone pair model journal, January 2011

Oxygen x-ray emission and absorption spectra as a probe of the electronic structure of strongly correlated oxides journal, April 2008

Structure refinement of commensurately modulated bismuth titanate, Bi 4 Ti 3 O 12 journal, August 1990

A Variable-Temperature Powder Neutron Diffraction Study of Ferroelectric Bi 4 Ti 3 O 12 journal, November 1999

The Crystal Structure of alpha-Bi2O2. journal, January 1970

Title: Band-gap engineering in TiO₂-based ternary oxides

Resolved Quadrupolar Transition in Ti $O_{2}$
journal, December 1977

Band structures of TiO2 doped with N, C and B
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Generalized Gradient Approximation Made Simple
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On the X-ray emission spectra from FeAl
journal, December 1979

Narrowing the search for potential hydrogen-generating photocatalysts
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Electrochemical Photolysis of Water at a Semiconductor Electrode
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Band structure engineering of semiconductors for enhanced photoelectrochemical water splitting: The case of ${TiO}_{2}$
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Structural properties, infrared reflectivity, and Raman modes of SnO at high pressure
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Sol-Gel Processing of Bi2Ti2O7 and Bi2Ti4O11 Films with Photocatalytic Activity: Sol-Gel Processing of Bi2Ti2O7 and Bi2Ti4O11 Films
journal, April 2010

Analysis of electronic structures of 3d transition metal-doped TiO 2 based on band calculations
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Visible-Light Photocatalysis in Nitrogen-Doped Titanium Oxides
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First-principles study of ground- and excited-state properties of $MgO$ , $ZnO$ , and $CdO$ polymorphs
journal, June 2006

Powder profile refinement of lead zirconate titanate at several temperatures. II. Pure PbTiO ₃
journal, April 1978

Ferroelectric distortion and electronic structure in Bi4Ti3O12
journal, March 2007

Electronic properties of transition-metal oxides—I
journal, January 1957

Phase stability in ferroelectric bismuth titanate: a first-principles study
journal, April 2008

Über Untersuchungen an Wismutoxid-Aufdampfschichten. I. Herstellung sowie elektrische und optische Eigenschaften
journal, January 1969

First-principles indicators of metallicity and cation off-centricity in the IV-VI rocksalt chalcogenides of divalent Ge, Sn, and Pb
journal, March 2003

First experimental results from IBM/TENN/TULANE/LLNL/LBL undulator beamline at the advanced light source
journal, February 1995

Applications of Engel and Vosko’s generalized gradient approximation in solids
journal, September 1994

Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential
journal, June 2009

p-channel thin-film transistor using p-type oxide semiconductor, SnO
journal, July 2008

Optical properties of anatase (TiO2)
journal, October 1994

Optimizing photoelectrochemical properties of ${TiO}_{2}$ by chemical codoping
journal, November 2010

Oxygen 1 s x-ray-absorption edges of transition-metal oxides
journal, September 1989

Stability and dynamics of carbon and nitrogen dopants in anatase ${TiO}_{2}$ : A density functional theory study
journal, April 2010

Electronic structures of rocksalt, litharge, and herzenbergite SnO by density functional theory
journal, December 2004

Enhancement of the photoelectrochemical conversion efficiency of nanotubular TiO ₂ photoanodes using nitrogen plasma assisted surface modification
journal, January 2009

Low temperature neutron diffraction studies on Bi4Ti3O12
journal, May 2007

Pb displacements in Pb(Zr,Ti) $O_{3}$ perovskites
journal, February 1996

Oxygen 1 s x-ray absorption of tetravalent titanium oxides: A comparison with single-particle calculations
journal, July 1993

Oxygen vacancy formation energy and its effect on spontaneous polarization in ${Bi}_{4} {Ti}_{3} O_{12}$ : A first-principles theoretical study
journal, September 2008

Performance and capabilities of the Canadian Dragon: The SGM beamline at the Canadian Light Source
journal, November 2007

Efficient Photochemical Water Splitting by a Chemically Modified n-TiO2
journal, September 2002

Photocatalytic production of hydrogen from water using TiO2 and B/TiO2
journal, May 2000

Combined structural refinement of Bi4Ti3O12 using X-ray and neutron powder diffraction data
journal, May 2004

Effect of doping mode on the photocatalytic activities of Mo/TiO2
journal, May 2004

Monoxyde quadratique PbOα(I): Description de la transition structurale ferroe´lastique
journal, May 1985

Electronic Structure of Transition Metal Ions in a Tetrahedral Lattice
journal, August 1960

The structures of α- and β-Bi2Ti4O11
journal, February 1995

VESTA : a three-dimensional visualization system for electronic and structural analysis
journal, May 2008

Advances in computational studies of energy materials
journal, July 2010

Is the Band Gap of Pristine TiO ₂ Narrowed by Anion- and Cation-Doping of Titanium Dioxide in Second-Generation Photocatalysts?
journal, December 2006

Direction-dependent initial-state relaxation in oxygen K x-ray emission
journal, November 1985

Preparation and crystal structure of a new tin titanate containing Sn2+; Sn2TiO4
journal, June 2009

Preparation and characterization of the Sb-doped TiO2 photocatalysts
journal, January 2001

Nitrogen-Concentration Dependence on Photocatalytic Activity of TiO ₂ _- _x N _x Powders
journal, June 2003

Electronic structure of the $α$ and $δ$ phases of ${Bi}_{2} O_{3}$ : A combined ab initio and x-ray spectroscopy study
journal, June 2006

Synthesis and visible light photocatalysis water splitting property of chromium-doped Bi4Ti3O12
journal, December 2009

H in rutile-type compounds: I. Single-crystal neutron and X-ray diffraction study of H in rutile
journal, June 1995

Band gaps and electronic structure of alkaline-earth and post-transition-metal oxides
journal, June 2010

Hydrogen Production over Titania-Based Photocatalysts
journal, April 2010

Structure and Bonding in SnWO ₄ , PbWO ₄ , and BiVO ₄ : Lone Pairs vs Inert Pairs
journal, May 2007

Electronic structure of $Bi M O_{3}$ multiferroics and related oxides
journal, April 2010

Electrical and Optical Properties of Lead Oxide Single Crystals
journal, March 1968

Stereochemistry of post-transition metal oxides: revision of the classical lone pair model
journal, January 2011

Oxygen x-ray emission and absorption spectra as a probe of the electronic structure of strongly correlated oxides
journal, April 2008

Structure refinement of commensurately modulated bismuth titanate, Bi ₄ Ti ₃ O ₁₂
journal, August 1990

A Variable-Temperature Powder Neutron Diffraction Study of Ferroelectric Bi ₄ Ti ₃ O ₁₂
journal, November 1999

The Crystal Structure of alpha-Bi2O2.
journal, January 1970