Semiconducting transition-metal oxides based on d5 cations: Theory for MnO and Fe2O3

Peng, Haowei; Lany, Stephan

doi:10.1103/PhysRevB.85.201202

Title: Semiconducting transition-metal oxides based on d⁵ cations: Theory for MnO and Fe₂O₃

Authors:: Peng, Haowei; Lany, Stephan

Publication Date:: Thu May 17 00:00:00 EDT 2012

Sponsoring Org.:: USDOE

OSTI Identifier:: 1104070

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: 20; Journal ID: ISSN 1098-0121

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Peng, Haowei, and Lany, Stephan. Semiconducting transition-metal oxides based on d5 cations: Theory for MnO and Fe2O3.  United States: N. p., 2012. 
Web.  doi:10.1103/PhysRevB.85.201202.

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                    Peng, Haowei, & Lany, Stephan. Semiconducting transition-metal oxides based on d5 cations: Theory for MnO and Fe2O3.  United States.  https://doi.org/10.1103/PhysRevB.85.201202

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                    Peng, Haowei, and Lany, Stephan. Thu .  
"Semiconducting transition-metal oxides based on d5 cations: Theory for MnO and Fe2O3".  United States.  https://doi.org/10.1103/PhysRevB.85.201202.

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@article{osti_1104070,

  title        = {Semiconducting transition-metal oxides based on d5 cations: Theory for MnO and Fe2O3},

  author       = {Peng, Haowei and Lany, Stephan},

  abstractNote = {},

  doi          = {10.1103/PhysRevB.85.201202},

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

  number       = 20,

  volume       = 85,

  place        = {United States},

  year         = {Thu May 17 00:00:00 EDT 2012},

  month        = {Thu May 17 00:00:00 EDT 2012}

}

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Title: Semiconducting transition-metal oxides based on d5 cations: Theory for MnO and Fe2O3

Citation Formats

Charge transport in metal oxides: A theoretical study of hematite α-Fe2O3 journal, April 2005

Generalized Gradient Approximation Made Simple journal, October 1996

Photoelectrocatalytic materials for environmental applications journal, January 2009

Materials Availability Expands the Opportunity for Large-Scale Photovoltaics Deployment journal, March 2009

Magnetism without Magnetic Ions: Percolation, Exchange, and Formation Energies of Magnetism-Promoting Intrinsic Defects in CaO journal, March 2006

Theoretical Prediction of Intrinsic Self-Trapping of Electrons and Holes in Monoclinic HfO 2 journal, October 2007

Origins of the p -type nature and cation deficiency in Cu 2 O and related materials journal, July 2007

An ab initio model of electron transport in hematite (α-Fe2O3) basal planes journal, April 2003

Holes bound as small polarons to acceptor defects in oxide materials: why are their thermal ionization energies so high? journal, August 2011

Small polarons and polaron transitions journal, January 1989

Projector augmented-wave method journal, December 1994

Solar Water Splitting: Progress Using Hematite (α-Fe2O3) Photoelectrodes journal, March 2011

Special points for Brillouin-zone integrations journal, June 1976

New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem journal, August 1965

Using design principles to systematically plan the synthesis of hole-conducting transparent oxides: Cu 3 VO 4 and Ag 3 VO 4 as a case study journal, October 2011

The optical absorption of iron oxides journal, January 1978

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

Testing variations of the GW approximation on strongly correlated transition metal oxides: hematite (α-Fe2O3) as a benchmark journal, January 2011

Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium journal, May 1994

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study journal, January 1998

VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data journal, October 2011

Predicting polaronic defect states by means of generalized Koopmans density functional calculations journal, September 2010

Electrical and optical properties of FeO journal, January 1975

Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs journal, December 2008

Origin of p -type conduction in single-crystal CuAlO 2 journal, October 2009

Band or Polaron: The Hole Conduction Mechanism in the p-Type Spinel Rh2ZnO4 journal, August 2011

Energetic stability and magnetic properties of MnO in the rocksalt, wurtzite, and zinc-blende structures: Influence of exchange and correlation journal, October 2010

Polaronic trapping of electrons and holes by native defects in anatase TiO 2 journal, December 2009

Ab initiomolecular dynamics for liquid metals journal, January 1993

Small-polaron versus band conduction in some transition-metal oxides journal, January 1970

Polaronic hole localization and multiple hole binding of acceptors in oxide wide-gap semiconductors journal, August 2009

Accurate Quasiparticle Spectra from Self-Consistent GW Calculations with Vertex Corrections journal, December 2007

Hall mobility of photoelectrons in MnO journal, January 1977

All-Electron Self-Consistent G W Approximation: Application to Si, MnO, and NiO journal, September 2004

The calculation of the self-trapping energy in crystals with mixed valence band journal, October 1992

Small polarons journal, June 1982

Chemical bath deposition of hausmannite Mn3O4 thin films journal, April 2006

Neutron Scattering and Polarization by Ferromagnetic Materials journal, December 1951

Generalized Koopmans density functional calculations reveal the deep acceptor state of N O in ZnO journal, May 2010

P-type electrical conduction in transparent thin films of CuAlO2 journal, October 1997

Quasiparticle band structures of the antiferromagnetic transition-metal oxides MnO, FeO, CoO, and NiO journal, June 2009

Magnetic interactions of Cr − Cr and Co − Co impurity pairs in ZnO within a band-gap corrected density functional approach journal, June 2008

Possible Path to a New Class of Ferromagnetic and Half-Metallic Ferromagnetic Materials journal, November 2002

Many-body G W calculation of the oxygen vacancy in ZnO journal, March 2010

Inverse design approach to hole doping in ternary oxides: Enhancing p -type conductivity in cobalt oxide spinels journal, November 2011

Implementation and performance of the frequency-dependent G W method within the PAW framework journal, July 2006

Title: Semiconducting transition-metal oxides based on d⁵ cations: Theory for MnO and Fe₂O₃

Charge transport in metal oxides: A theoretical study of hematite α-Fe2O3
journal, April 2005

Generalized Gradient Approximation Made Simple
journal, October 1996

Photoelectrocatalytic materials for environmental applications
journal, January 2009

Materials Availability Expands the Opportunity for Large-Scale Photovoltaics Deployment
journal, March 2009

Magnetism without Magnetic Ions: Percolation, Exchange, and Formation Energies of Magnetism-Promoting Intrinsic Defects in CaO
journal, March 2006

Theoretical Prediction of Intrinsic Self-Trapping of Electrons and Holes in Monoclinic ${HfO}_{2}$
journal, October 2007

Origins of the $p$ -type nature and cation deficiency in ${Cu}_{2} O$ and related materials
journal, July 2007

An ab initio model of electron transport in hematite (α-Fe₂O₃) basal planes
journal, April 2003

Holes bound as small polarons to acceptor defects in oxide materials: why are their thermal ionization energies so high?
journal, August 2011

Small polarons and polaron transitions
journal, January 1989

Projector augmented-wave method
journal, December 1994

Solar Water Splitting: Progress Using Hematite (α-Fe2O3) Photoelectrodes
journal, March 2011

Special points for Brillouin-zone integrations
journal, June 1976

New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem
journal, August 1965

Using design principles to systematically plan the synthesis of hole-conducting transparent oxides: Cu $_{3}$ VO $_{4}$ and Ag $_{3}$ VO $_{4}$ as a case study
journal, October 2011

The optical absorption of iron oxides
journal, January 1978

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

Testing variations of the GW approximation on strongly correlated transition metal oxides: hematite (α-Fe2O3) as a benchmark
journal, January 2011

Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998

VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data
journal, October 2011

Predicting polaronic defect states by means of generalized Koopmans density functional calculations
journal, September 2010

Electrical and optical properties of FeO
journal, January 1975

Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs
journal, December 2008

Origin of $p$ -type conduction in single-crystal ${CuAlO}_{2}$
journal, October 2009

Band or Polaron: The Hole Conduction Mechanism in the p-Type Spinel Rh2ZnO4
journal, August 2011

Energetic stability and magnetic properties of MnO in the rocksalt, wurtzite, and zinc-blende structures: Influence of exchange and correlation
journal, October 2010

Polaronic trapping of electrons and holes by native defects in anatase ${TiO}_{2}$
journal, December 2009

Ab initiomolecular dynamics for liquid metals
journal, January 1993

Small-polaron versus band conduction in some transition-metal oxides
journal, January 1970

Polaronic hole localization and multiple hole binding of acceptors in oxide wide-gap semiconductors
journal, August 2009

Accurate Quasiparticle Spectra from Self-Consistent GW Calculations with Vertex Corrections
journal, December 2007

Hall mobility of photoelectrons in MnO
journal, January 1977

All-Electron Self-Consistent $G W$ Approximation: Application to Si, MnO, and NiO
journal, September 2004

The calculation of the self-trapping energy in crystals with mixed valence band
journal, October 1992

Small polarons
journal, June 1982

Chemical bath deposition of hausmannite Mn3O4 thin films
journal, April 2006

Neutron Scattering and Polarization by Ferromagnetic Materials
journal, December 1951

Generalized Koopmans density functional calculations reveal the deep acceptor state of $N_{O}$ in ZnO
journal, May 2010

P-type electrical conduction in transparent thin films of CuAlO2
journal, October 1997

Quasiparticle band structures of the antiferromagnetic transition-metal oxides MnO, FeO, CoO, and NiO
journal, June 2009

Magnetic interactions of $Cr − Cr$ and $Co − Co$ impurity pairs in $ZnO$ within a band-gap corrected density functional approach
journal, June 2008

Possible Path to a New Class of Ferromagnetic and Half-Metallic Ferromagnetic Materials
journal, November 2002

Many-body $G W$ calculation of the oxygen vacancy in ZnO
journal, March 2010

Inverse design approach to hole doping in ternary oxides: Enhancing $p$ -type conductivity in cobalt oxide spinels
journal, November 2011

Implementation and performance of the frequency-dependent $G W$ method within the PAW framework
journal, July 2006