DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Polaronic interactions between oxygen vacancies in rutile Ti O 2

; ;
Publication Date:
Sponsoring Org.:
OSTI Identifier:
Grant/Contract Number:  
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Name: Physical Review B Journal Volume: 95 Journal Issue: 5; Journal ID: ISSN 2469-9950
American Physical Society
Country of Publication:
United States

Citation Formats

Zhao, Liang, Magyari-Köpe, Blanka, and Nishi, Yoshio. Polaronic interactions between oxygen vacancies in rutile Ti O 2. United States: N. p., 2017. Web. doi:10.1103/PhysRevB.95.054104.
Zhao, Liang, Magyari-Köpe, Blanka, & Nishi, Yoshio. Polaronic interactions between oxygen vacancies in rutile Ti O 2. United States.
Zhao, Liang, Magyari-Köpe, Blanka, and Nishi, Yoshio. Mon . "Polaronic interactions between oxygen vacancies in rutile Ti O 2". United States.
title = {Polaronic interactions between oxygen vacancies in rutile Ti O 2},
author = {Zhao, Liang and Magyari-Köpe, Blanka and Nishi, Yoshio},
abstractNote = {},
doi = {10.1103/PhysRevB.95.054104},
journal = {Physical Review B},
number = 5,
volume = 95,
place = {United States},
year = {2017},
month = {2}

Works referenced in this record:

Density-functional calculation of effective Coulomb interactions in metals
journal, April 1991

Dopant selection rules for desired electronic structure and vacancy formation characteristics of TiO 2 resistive memory
journal, February 2013

  • Zhao, Liang; Park, Seong-Geon; Magyari-Köpe, Blanka
  • Applied Physics Letters, Vol. 102, Issue 8
  • DOI: 10.1063/1.4794083

Thermodynamics of oxygen defective Magnéli phases in rutile: A first-principles study
journal, March 2008

Projector augmented-wave method
journal, December 1994

Strong Sulfur Binding with Conducting Magnéli-Phase Ti n O 2 n –1 Nanomaterials for Improving Lithium–Sulfur Batteries
journal, August 2014

  • Tao, Xinyong; Wang, Jianguo; Ying, Zhuogao
  • Nano Letters, Vol. 14, Issue 9
  • DOI: 10.1021/nl502331f

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

Self-Doped Ti 3+ Enhanced Photocatalyst for Hydrogen Production under Visible Light
journal, September 2010

  • Zuo, Fan; Wang, Le; Wu, Tao
  • Journal of the American Chemical Society, Vol. 132, Issue 34
  • DOI: 10.1021/ja103843d

Dual behavior of excess electrons in rutile TiO 2
journal, January 2013

  • Janotti, A.; Franchini, C.; Varley, J. B.
  • physica status solidi (RRL) - Rapid Research Letters, Vol. 7, Issue 3
  • DOI: 10.1002/pssr.201206464

Distribution of Ti 3+ Surface Sites in Reduced TiO 2
journal, March 2011

  • Deskins, N. Aaron; Rousseau, Roger; Dupuis, Michel
  • The Journal of Physical Chemistry C, Vol. 115, Issue 15
  • DOI: 10.1021/jp2001139

DFT-Based Theoretical Calculations of Nb- and W-Doped Anatase TiO 2 : Complex Formation between W Dopants and Oxygen Vacancies
journal, June 2010

  • Kamisaka, Hideyuki; Suenaga, Takahiro; Nakamura, Hisao
  • The Journal of Physical Chemistry C, Vol. 114, Issue 29
  • DOI: 10.1021/jp104355q

Electrical Properties and Defect Chemistry of TiO 2 Single Crystal. I. Electrical Conductivity
journal, August 2006

  • Nowotny, M. K.; Bak, T.; Nowotny, J.
  • The Journal of Physical Chemistry B, Vol. 110, Issue 33
  • DOI: 10.1021/jp0606210

Electronic conduction above 4 K of slightly reduced oxygen-deficient rutile TiO 2 x
journal, September 1996

Review on Modified TiO 2 Photocatalysis under UV/Visible Light: Selected Results and Related Mechanisms on Interfacial Charge Carrier Transfer Dynamics
journal, November 2011

  • Kumar, S. Girish; Devi, L. Gomathi
  • The Journal of Physical Chemistry A, Vol. 115, Issue 46
  • DOI: 10.1021/jp204364a

Comparison of small polaron migration and phase separation in olivine LiMnPO 4 and LiFePO 4 using hybrid density functional theory
journal, February 2011

Defect Chemistry of Rutile TiO 2 from First Principles Calculations
journal, March 2013

  • Bjørheim, Tor S.; Kuwabara, Akihide; Norby, Truls
  • The Journal of Physical Chemistry C, Vol. 117, Issue 11
  • DOI: 10.1021/jp304146e

Charge order and spin-singlet pair formation in Ti 4 O 7
journal, November 2006

Electrical Properties of Some Titanium Oxides
journal, November 1969

Polaronic effects in TiO 2 calculated by the HSE06 hybrid functional: Dopant passivation by carrier self-trapping
journal, April 2011

Hydrogen-Treated TiO 2 Nanowire Arrays for Photoelectrochemical Water Splitting
journal, July 2011

  • Wang, Gongming; Wang, Hanyu; Ling, Yichuan
  • Nano Letters, Vol. 11, Issue 7
  • DOI: 10.1021/nl201766h

Excess electron states in reduced bulk anatase TiO2: Comparison of standard GGA, GGA+U, and hybrid DFT calculations
journal, October 2008

  • Finazzi, Emanuele; Di Valentin, Cristiana; Pacchioni, Gianfranco
  • The Journal of Chemical Physics, Vol. 129, Issue 15
  • DOI: 10.1063/1.2996362

Quantitative theory of the oxygen vacancy and carrier self-trapping in bulk TiO 2
journal, November 2012

Calculation of point defects in rutile TiO 2 by the screened-exchange hybrid functional
journal, August 2012

Identification of two light-induced charge states of the oxygen vacancy in single-crystalline rutile TiO 2
journal, December 2009

Bipolaron Formation Induced by Oxygen Vacancy at Rutile TiO 2 (110) Surfaces
journal, April 2014

  • Shibuya, Taizo; Yasuoka, Kenji; Mirbt, Susanne
  • The Journal of Physical Chemistry C, Vol. 118, Issue 18
  • DOI: 10.1021/jp410596d

Electronic structure of the Ti 4 O 7 Magnéli phase
journal, June 2009

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

Hybrid functional studies of the oxygen vacancy in TiO 2
journal, February 2010

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

Electronic and magnetic properties of the different phases of Ti 4 O 7 from density functional theory
journal, October 2011

A review and recent developments in photocatalytic water-splitting using TiO2 for hydrogen production
journal, April 2007

  • Ni, Meng; Leung, Michael K. H.; Leung, Dennis Y. C.
  • Renewable and Sustainable Energy Reviews, Vol. 11, Issue 3
  • DOI: 10.1016/j.rser.2005.01.009

Magnéli phases TinO2n−1 nanowires: Formation, optical, and transport properties
journal, May 2008

  • Han, Wei-Qiang; Zhang, Yan
  • Applied Physics Letters, Vol. 92, Issue 20
  • DOI: 10.1063/1.2937152

First principles modeling of charged oxygen vacancy filaments in reduced TiO 2 –implications to the operation of non-volatile memory devices
journal, July 2013

  • Zhao, Liang; Park, Seong-Geon; Magyari-Köpe, Blanka
  • Mathematical and Computer Modelling, Vol. 58, Issue 1-2
  • DOI: 10.1016/j.mcm.2012.11.009

Defect densities inside the conductive filament of RRAMs
journal, September 2013

Linear response approach to the calculation of the effective interaction parameters in the LDA + U method
journal, January 2005

Use of Highly-Ordered TiO 2 Nanotube Arrays in Dye-Sensitized Solar Cells
journal, February 2006

  • Mor, Gopal K.; Shankar, Karthik; Paulose, Maggie
  • Nano Letters, Vol. 6, Issue 2
  • DOI: 10.1021/nl052099j

The missing memristor found
journal, May 2008

  • Strukov, Dmitri B.; Snider, Gregory S.; Stewart, Duncan R.
  • Nature, Vol. 453, Issue 7191
  • DOI: 10.1038/nature06932

The Nature of Defects in Fluorine-Doped TiO 2
journal, May 2008

  • Czoska, A. M.; Livraghi, S.; Chiesa, M.
  • The Journal of Physical Chemistry C, Vol. 112, Issue 24
  • DOI: 10.1021/jp8004184

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

Ground state of the singly ionized oxygen vacancy in rutile TiO 2
journal, September 2013

  • Brant, A. T.; Giles, N. C.; Sarker, M. A. R.
  • Journal of Applied Physics, Vol. 114, Issue 11
  • DOI: 10.1063/1.4819805

Role of complex defects in photocatalytic activities of nitrogen-doped anatase TiO2
journal, January 2012

  • Umezawa, Naoto; Ye, Jinhua
  • Physical Chemistry Chemical Physics, Vol. 14, Issue 17
  • DOI: 10.1039/c2cp24010f

Intrinsic small polarons in rutile TiO 2
journal, March 2013

A simple measure of electron localization in atomic and molecular systems
journal, May 1990

  • Becke, A. D.; Edgecombe, K. E.
  • The Journal of Chemical Physics, Vol. 92, Issue 9
  • DOI: 10.1063/1.458517

Photocatalysis on TiO2 Surfaces: Principles, Mechanisms, and Selected Results
journal, May 1995

  • Linsebigler, Amy L.; Lu, Guangquan.; Yates, John T.
  • Chemical Reviews, Vol. 95, Issue 3
  • DOI: 10.1021/cr00035a013

Electron transport via polaron hopping in bulk Ti O 2 : A density functional theory characterization
journal, May 2007

Enhanced Charge-Collection Efficiencies and Light Scattering in Dye-Sensitized Solar Cells Using Oriented TiO 2 Nanotubes Arrays
journal, January 2007

  • Zhu, Kai; Neale, Nathan R.; Miedaner, Alexander
  • Nano Letters, Vol. 7, Issue 1
  • DOI: 10.1021/nl062000o

Rutile-type TiO2 thin film for high-k gate insulator
journal, January 2003

Coexistence of trapped and free excess electrons in SrTiO 3
journal, February 2015

Charge Localization Dynamics Induced by Oxygen Vacancies on the TiO 2 ( 110 ) Surface
journal, September 2010

Sub-stoichiometric titanium oxide-supported platinum electrocatalyst for polymer electrolyte fuel cells
journal, February 2005

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

Photoinduced electron paramagnetic resonance study of electron traps in TiO2 crystals: Oxygen vacancies and Ti3+ ions
journal, April 2009

  • Yang, Shan; Halliburton, L. E.; Manivannan, A.
  • Applied Physics Letters, Vol. 94, Issue 16
  • DOI: 10.1063/1.3124656

Computational Investigation of Electron Small Polarons in α-MoO 3
journal, July 2014

  • Ding, Hong; Lin, Hao; Sadigh, Babak
  • The Journal of Physical Chemistry C, Vol. 118, Issue 29
  • DOI: 10.1021/jp503065x

Polarons in crystalline and non-crystalline materials
journal, January 1969

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

Metal–Oxide RRAM
journal, June 2012

  • Wong, H.-S. Philip; Lee, Heng-Yuan; Yu, Shimeng
  • Proceedings of the IEEE, Vol. 100, Issue 6, p. 1951-1970
  • DOI: 10.1109/JPROC.2012.2190369

High mobility n ‐type charge carriers in large single crystals of anatase (TiO 2 )
journal, January 1994

  • Forro, L.; Chauvet, O.; Emin, D.
  • Journal of Applied Physics, Vol. 75, Issue 1
  • DOI: 10.1063/1.355801

Direct View at Excess Electrons in TiO 2 Rutile and Anatase
journal, August 2014

Atomic structure of conducting nanofilaments in TiO2 resistive switching memory
journal, January 2010

  • Kwon, Deok-Hwang; Kim, Kyung Min; Jang, Jae Hyuck
  • Nature Nanotechnology, Vol. 5, Issue 2
  • DOI: 10.1038/nnano.2009.456

Electronic correlation effects in reduced rutile TiO 2 within the LDA + U method
journal, September 2010

Oxygen-Deficient TiO 2−δ Nanoparticles via Hydrogen Reduction for High Rate Capability Lithium Batteries
journal, December 2011

  • Shin, Ji-Yong; Joo, Jong Hoon; Samuelis, Dominik
  • Chemistry of Materials, Vol. 24, Issue 3
  • DOI: 10.1021/cm2031009

A systematic study of polarons due to oxygen vacancy formation at the rutile TiO 2 (110) surface by GGA + U and HSE06 methods
journal, October 2012

Phase Analysis Studies on the Titanium-Oxygen System.
journal, January 1957

Defining the Role of Excess Electrons in the Surface Chemistry of TiO 2
journal, March 2010

  • Deskins, N. Aaron; Rousseau, Roger; Dupuis, Michel
  • The Journal of Physical Chemistry C, Vol. 114, Issue 13
  • DOI: 10.1021/jp101155t

Triplet ground state of the neutral oxygen-vacancy donor in rutile TiO 2
journal, March 2014