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

Title: Polaronic structure of excess electrons and holes for a series of bulk iron oxides

Abstract

With the use of a gap-optimized hybrid functional and large supercells, it is found that while the electron hole polaron generally localises onto a single iron site, the electron polaron localises across two iron sites of the same spin layer.

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [2]
+ Show Author Affiliations
  1. Department of Physics and Astronomy, University College London, London WC1E 6BT, UK
  2. Pacific Northwest National Laboratory, Richland, USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1601323
Resource Type:
Published Article
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
[Journal Name: Physical Chemistry Chemical Physics. PCCP (Print)]; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Ahart, Christian S., Blumberger, Jochen, and Rosso, Kevin M. Polaronic structure of excess electrons and holes for a series of bulk iron oxides. United Kingdom: N. p., 2020. Web. doi:10.1039/C9CP06482F.
Copy to clipboard
Ahart, Christian S., Blumberger, Jochen, & Rosso, Kevin M. Polaronic structure of excess electrons and holes for a series of bulk iron oxides. United Kingdom. doi:10.1039/C9CP06482F.
Copy to clipboard
Ahart, Christian S., Blumberger, Jochen, and Rosso, Kevin M. Wed . "Polaronic structure of excess electrons and holes for a series of bulk iron oxides". United Kingdom. doi:10.1039/C9CP06482F.
Copy to clipboard
@article{osti_1601323,
title = {Polaronic structure of excess electrons and holes for a series of bulk iron oxides},
author = {Ahart, Christian S. and Blumberger, Jochen and Rosso, Kevin M.},
abstractNote = {With the use of a gap-optimized hybrid functional and large supercells, it is found that while the electron hole polaron generally localises onto a single iron site, the electron polaron localises across two iron sites of the same spin layer.},
doi = {10.1039/C9CP06482F},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
number = ,
volume = ,
place = {United Kingdom},
year = {2020},
month = {1}
}
Copy to clipboard
Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1039/C9CP06482F
Copyright Statement
Other availability
Search WorldCat Search WorldCat to find libraries that may hold this journal
Save / Share:
Export Metadata
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.

Works referenced in this record:

LDA + U and GGA + U studies of Al-rich and bulk goethite (α-FeOOH)
journal, January 2013

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

Electron transport in pure and substituted iron oxyhydroxides by small-polaron migration
journal, June 2014

  • Alexandrov, Vitaly; Rosso, Kevin M.
  • The Journal of Chemical Physics, Vol. 140, Issue 23
  • DOI: 10.1063/1.4882065

Corresponding Orbitals Derived from Periodic Bloch States for Electron Transfer Calculations of Transition Metal Oxides
journal, June 2018

  • Bylaska, Eric J.; Rosso, Kevin
  • Journal of Chemical Theory and Computation, Vol. 14, Issue 8
  • DOI: 10.1021/acs.jctc.7b01180

Kinetic Monte Carlo model of charge transport in hematite (α-Fe2O3)
journal, September 2007

  • Kerisit, Sebastien; Rosso, Kevin M.
  • The Journal of Chemical Physics, Vol. 127, Issue 12
  • DOI: 10.1063/1.2768522

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

Energy Levels and Redox Properties of Aqueous Mn 2+/3+ from Photoemission Spectroscopy and Density Functional Molecular Dynamics Simulation
journal, July 2010

  • Moens, Jan; Seidel, Robert; Geerlings, Paul
  • The Journal of Physical Chemistry B, Vol. 114, Issue 28
  • DOI: 10.1021/jp101527v

Weak hydrogen bonds in solid hydroxides and hydrates
journal, June 1994

Neutron Diffraction Studies of α-FeOOH
journal, January 1968

  • Szytuła, A.; Burewicz, A.; Dimitrijević, Ž.
  • Physica Status Solidi (b), Vol. 26, Issue 2
  • DOI: 10.1002/pssb.19680260205

Ab initio modeling of Fe( ii ) adsorption and interfacial electron transfer at goethite (α-FeOOH) surfaces
journal, January 2015

  • Alexandrov, Vitaly; Rosso, Kevin M.
  • Physical Chemistry Chemical Physics, Vol. 17, Issue 22
  • DOI: 10.1039/C5CP00921A

The electrical properties of alpha ferric oxide—II.
journal, October 1963

  • Gardner, R. F. G.; Sweett, F.; Tanner, D. W.
  • Journal of Physics and Chemistry of Solids, Vol. 24, Issue 10
  • DOI: 10.1016/0022-3697(63)90235-X

Deviations from piecewise linearity in the solid-state limit with approximate density functionals
journal, January 2015

  • Vlček, Vojtěch; Eisenberg, Helen R.; Steinle-Neumann, Gerd
  • The Journal of Chemical Physics, Vol. 142, Issue 3
  • DOI: 10.1063/1.4905236

Crossover from incoherent to coherent electron tunneling between defects in MgO
journal, December 2012

Density functional theory based calculation of small-polaron mobility in hematite
journal, June 2014

Hydrogen Bonds of gamma-FeOOH.
journal, January 1978

Electron Small Polarons and Their Mobility in Iron (Oxyhydr)oxide Nanoparticles
journal, September 2012

Constraints to the flat band potential of hematite photo-electrodes
journal, January 2014

  • Hankin, A.; Alexander, J. C.; Kelsall, G. H.
  • Phys. Chem. Chem. Phys., Vol. 16, Issue 30
  • DOI: 10.1039/C4CP00096J

First-Principles Modeling of Polaron Formation in TiO 2 Polymorphs
journal, May 2018

  • Elmaslmane, A. R.; Watkins, M. B.; McKenna, K. P.
  • Journal of Chemical Theory and Computation, Vol. 14, Issue 7
  • DOI: 10.1021/acs.jctc.8b00199

Proton transfer in the hydrogen-bonded chains of lepidocrocite: a computational study
journal, January 2011

  • Guo, Haibo; Barnard, Amanda S.
  • Physical Chemistry Chemical Physics, Vol. 13, Issue 39
  • DOI: 10.1039/c1cp22508a

Hybrid density functional theory band structure engineering in hematite
journal, June 2011

  • Pozun, Zachary D.; Henkelman, Graeme
  • The Journal of Chemical Physics, Vol. 134, Issue 22
  • DOI: 10.1063/1.3598947

Iron Dissolution from Goethite (α-FeOOH) Surfaces in Water by Ab Initio Enhanced Free-Energy Simulations
journal, June 2018

  • Klyukin, Konstantin; Rosso, Kevin M.; Alexandrov, Vitaly
  • The Journal of Physical Chemistry C, Vol. 122, Issue 28
  • DOI: 10.1021/acs.jpcc.8b03743

Charge transport in micas: The kinetics of FeII/III electron transfer in the octahedral sheet
journal, November 2003

  • Rosso, Kevin M.; Ilton, Eugene S.
  • The Journal of Chemical Physics, Vol. 119, Issue 17
  • DOI: 10.1063/1.1612912

Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
journal, April 2005

  • VandeVondele, Joost; Krack, Matthias; Mohamed, Fawzi
  • Computer Physics Communications, Vol. 167, Issue 2
  • DOI: 10.1016/j.cpc.2004.12.014

Structure and Charge Hopping Dynamics in Green Rust
journal, August 2007

  • Wander, Matthew C. F.; Rosso, Kevin M.; Schoonen, Martin A. A.
  • The Journal of Physical Chemistry C, Vol. 111, Issue 30
  • DOI: 10.1021/jp072762n

Constrained density functional theory applied to electron tunnelling between defects in MgO
journal, January 2013

  • Blumberger, Jochen; McKenna, Keith P.
  • Physical Chemistry Chemical Physics, Vol. 15, Issue 6
  • DOI: 10.1039/c2cp42537h

The absolute energy positions of conduction and valence bands of selected semiconducting minerals
journal, March 2000

  • Xu, Yong; Schoonen, Martin A. A.
  • American Mineralogist, Vol. 85, Issue 3-4
  • DOI: 10.2138/am-2000-0416

Crystal structure of lepidocrocite FeO(OH) from the electron-diffractometry data
journal, September 2001

  • Zhukhlistov, A. P.
  • Crystallography Reports, Vol. 46, Issue 5
  • DOI: 10.1134/1.1405857

The electrical properties of alpha ferric oxide—I.
journal, October 1963

  • Gardner, R. F. G.; Sweett, F.; Tanner, D. W.
  • Journal of Physics and Chemistry of Solids, Vol. 24, Issue 10
  • DOI: 10.1016/0022-3697(63)90234-8

Neutron diffraction studies on the (1−x) Fe2O3 − xRh2O3 system
journal, October 1965

Bonded-atom fragments for describing molecular charge densities
journal, January 1977

Dielectric polarizabilities of ions in oxides and fluorides
journal, January 1993

  • Shannon, R. D.
  • Journal of Applied Physics, Vol. 73, Issue 1
  • DOI: 10.1063/1.353856

Direct Observation of Two Electron Holes in a Hematite Photoanode during Photoelectrochemical Water Splitting
journal, August 2012

  • Braun, Artur; Sivula, Kevin; Bora, Debajeet K.
  • The Journal of Physical Chemistry C, Vol. 116, Issue 32
  • DOI: 10.1021/jp304254k

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

Hole transport in pure and doped hematite
journal, July 2012

  • Liao, Peilin; Carter, Emily A.
  • Journal of Applied Physics, Vol. 112, Issue 1
  • DOI: 10.1063/1.4730634

A Classical Point Charge Model Study of System Size Dependence of Oxidation and Reorganization Free Energies in Aqueous Solution †
journal, January 2008

  • Ayala, Regla; Sprik, Michiel
  • The Journal of Physical Chemistry B, Vol. 112, Issue 2
  • DOI: 10.1021/jp0748516

Infrared lattice vibrations and dielectric dispersion in α − Fe 2 O 3
journal, August 1977

Influence of the exchange screening parameter on the performance of screened hybrid functionals
journal, December 2006

  • Krukau, Aliaksandr V.; Vydrov, Oleg A.; Izmaylov, Artur F.
  • The Journal of Chemical Physics, Vol. 125, Issue 22
  • DOI: 10.1063/1.2404663

Synchrotron X-ray study of the electron density in α-Fe 2 O 3
journal, August 1994

  • Maslen, E. N.; Streltsov, V. A.; Streltsova, N. R.
  • Acta Crystallographica Section B Structural Science, Vol. 50, Issue 4
  • DOI: 10.1107/S0108768194002284

Single-Ion Reorganization Free Energy of Aqueous Ru(bpy) 3 2+/3+ and Ru(H 2 O) 6 2+/3+ from Photoemission Spectroscopy and Density Functional Molecular Dynamics Simulation
journal, November 2009

  • Seidel, Robert; Faubel, Manfred; Winter, Bernd
  • Journal of the American Chemical Society, Vol. 131, Issue 44
  • DOI: 10.1021/ja9047834

Controlling polaron formation at hematite surfaces by molecular functionalization probed by XUV reflection-absorption spectroscopy
journal, September 2019

  • Biswas, Somnath; Wallentine, Spencer; Bandaranayake, Savini
  • The Journal of Chemical Physics, Vol. 151, Issue 10
  • DOI: 10.1063/1.5115163

Density-functional energy gaps of solids demystified
journal, June 2018

Semiconductor-based photocatalysts and photoelectrochemical cells for solar fuel generation: a review
journal, January 2015

  • Li, Jiangtian; Wu, Nianqiang
  • Catalysis Science & Technology, Vol. 5, Issue 3
  • DOI: 10.1039/C4CY00974F

Neutron Diffraction Study of γ-FeOOH
journal, January 1970

Vibrational spectroscopy of Fe ( OH ) 2 at high pressure: Behavior of the O-H bond
journal, May 2005

Solar hydrogen production with semiconductor metal oxides: new directions in experiment and theory
journal, January 2012

  • Valdés, Álvaro; Brillet, Jeremie; Grätzel, Michael
  • Phys. Chem. Chem. Phys., Vol. 14, Issue 1
  • DOI: 10.1039/C1CP23212F

Fast Interconversion of Hydrogen Bonding at the Hematite (001)–Liquid Water Interface
journal, March 2016

  • von Rudorff, Guido Falk; Jakobsen, Rasmus; Rosso, Kevin M.
  • The Journal of Physical Chemistry Letters, Vol. 7, Issue 7
  • DOI: 10.1021/acs.jpclett.6b00165

Auxiliary Density Matrix Methods for Hartree−Fock Exchange Calculations
journal, July 2010

  • Guidon, Manuel; Hutter, Jürg; VandeVondele, Joost
  • Journal of Chemical Theory and Computation, Vol. 6, Issue 8
  • DOI: 10.1021/ct1002225

Improved description of hematite surfaces by the SCAN functional
journal, January 2020

  • Si, Yitao; Li, Mingtao; Zhou, Zhaohui
  • The Journal of Chemical Physics, Vol. 152, Issue 2
  • DOI: 10.1063/1.5134951

Molecular Theories and Simulation of Ions and Polar Molecules in Water
journal, October 1998

  • Hummer, Gerhard; Pratt, Lawrence R.; García, Angel E.
  • The Journal of Physical Chemistry A, Vol. 102, Issue 41
  • DOI: 10.1021/jp982195r

Acidity Constants of the Hematite–Liquid Water Interface from Ab Initio Molecular Dynamics
journal, September 2018

  • Gittus, Oliver R.; von Rudorff, Guido Falk; Rosso, Kevin M.
  • The Journal of Physical Chemistry Letters, Vol. 9, Issue 18
  • DOI: 10.1021/acs.jpclett.8b01870

The nuclear and magnetic structure of “white rust”—Fe(OH 0.86 D 0.14 ) 2
journal, January 2000

  • Parise, John B.; Marshall, William G.; Smith, Ronald I.
  • American Mineralogist, Vol. 85, Issue 1
  • DOI: 10.2138/am-2000-0118

Surface simulation studies of the hydration of white rust Fe(OH)2, goethite α-FeO(OH) and hematite α-Fe2O3
journal, April 2007

Reorganization energy associated with small polaron mobility in iron oxide
journal, April 2004

  • Rosso, Kevin M.; Dupuis, Michel
  • The Journal of Chemical Physics, Vol. 120, Issue 15
  • DOI: 10.1063/1.1676117

Rationale for mixing exact exchange with density functional approximations
journal, December 1996

  • Perdew, John P.; Ernzerhof, Matthias; Burke, Kieron
  • The Journal of Chemical Physics, Vol. 105, Issue 22, p. 9982-9985
  • DOI: 10.1063/1.472933

Estimation of inner shell Marcus terms for amino nitrogen compounds by molecular orbital calculations
journal, February 1987

  • Nelsen, Stephen F.; Blackstock, Silas C.; Kim, Yaesil
  • Journal of the American Chemical Society, Vol. 109, Issue 3
  • DOI: 10.1021/ja00237a007

Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals
journal, April 2012

  • Kronik, Leeor; Stein, Tamar; Refaely-Abramson, Sivan
  • Journal of Chemical Theory and Computation, Vol. 8, Issue 5
  • DOI: 10.1021/ct2009363

Thermodynamics of native point defects in α-Fe2O3: an ab initio study
journal, January 2013

  • Lee, Joohee; Han, Seungwu
  • Physical Chemistry Chemical Physics, Vol. 15, Issue 43
  • DOI: 10.1039/c3cp53311e

Electron Transport in Pure and Doped Hematite
journal, April 2011

  • Liao, Peilin; Toroker, Maytal Caspary; Carter, Emily A.
  • Nano Letters, Vol. 11, Issue 4, p. 1775-1781
  • DOI: 10.1021/nl200356n

Valence Photoemission Spectra of Aqueous Fe 2+/3+ and [Fe(CN) 6 ] 4–/3– and Their Interpretation by DFT Calculations
journal, October 2011

  • Seidel, Robert; Thürmer, Stephan; Moens, Jan
  • The Journal of Physical Chemistry B, Vol. 115, Issue 40
  • DOI: 10.1021/jp203997p
    [ × clear filter / sort ]

    Similar Records in DOE PAGES and OSTI.GOV collections: