skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Semiconducting transition-metal oxides based on d 5 cations: Theory for MnO and Fe 2O 3

Authors:
;
Publication Date:
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.
Peng, Haowei, & Lany, Stephan. Semiconducting transition-metal oxides based on d5 cations: Theory for MnO and Fe2O3. United States. doi:10.1103/PhysRevB.85.201202.
Peng, Haowei, and Lany, Stephan. Thu . "Semiconducting transition-metal oxides based on d5 cations: Theory for MnO and Fe2O3". United States. doi:10.1103/PhysRevB.85.201202.
@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 = {2012},
month = {5}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1103/PhysRevB.85.201202

Citation Metrics:
Cited by: 38 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

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

  • Iordanova, N.; Dupuis, M.; Rosso, K. M.
  • The Journal of Chemical Physics, Vol. 122, Issue 14
  • DOI: 10.1063/1.1869492

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Photoelectrocatalytic materials for environmental applications
journal, January 2009

  • Zhang, Huanjun; Chen, Guohua; Bahnemann, Detlef W.
  • Journal of Materials Chemistry, Vol. 19, Issue 29
  • DOI: 10.1039/b821991e

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

  • Wadia, Cyrus; Alivisatos, A. Paul; Kammen, Daniel M.
  • Environmental Science & Technology, Vol. 43, Issue 6
  • DOI: 10.1021/es8019534

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

  • Rosso, Kevin M.; Smith, Dayle M. A.; Dupuis, Michel
  • The Journal of Chemical Physics, Vol. 118, Issue 14, p. 6455-6466
  • DOI: 10.1063/1.1558534

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

  • Stoneham, A. Marshall
  • Journal of the Chemical Society, Faraday Transactions 2, Vol. 85, Issue 5
  • DOI: 10.1039/f29898500505

Projector augmented-wave method
journal, December 1994


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

  • Sivula, Kevin; Le Formal, Florian; Grätzel, Michael
  • ChemSusChem, Vol. 4, Issue 4
  • DOI: 10.1002/cssc.201000416

Special points for Brillouin-zone integrations
journal, June 1976

  • Monkhorst, Hendrik J.; Pack, James D.
  • Physical Review B, Vol. 13, Issue 12, p. 5188-5192
  • DOI: 10.1103/PhysRevB.13.5188

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

  • Liao, Peilin; Carter, Emily A.
  • Physical Chemistry Chemical Physics, Vol. 13, Issue 33
  • DOI: 10.1039/c1cp20829b

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

  • Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.
  • Physical Review B, Vol. 57, Issue 3, p. 1505-1509
  • DOI: 10.1103/PhysRevB.57.1505

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


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

  • Kawazoe, Hiroshi; Yasukawa, Masahiro; Hyodo, Hiroyuki
  • Nature, Vol. 389, Issue 6654
  • DOI: 10.1038/40087

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