Polaronic interactions between oxygen vacancies in rutile
- Authors:
- Publication Date:
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1342809
- Grant/Contract Number:
- AC02-06CH11357
- 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
- Publisher:
- American Physical Society
- Country of Publication:
- United States
- Language:
- English
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. https://doi.org/10.1103/PhysRevB.95.054104
Zhao, Liang, Magyari-Köpe, Blanka, and Nishi, Yoshio. Mon .
"Polaronic interactions between oxygen vacancies in rutile Ti O 2". United States. https://doi.org/10.1103/PhysRevB.95.054104.
@article{osti_1342809,
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}
}
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Works referenced in this record:
Density-functional calculation of effective Coulomb interactions in metals
journal, April 1991
- Anisimov, V. I.; Gunnarsson, O.
- Physical Review B, Vol. 43, Issue 10, p. 7570-7574
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
Thermodynamics of oxygen defective Magnéli phases in rutile: A first-principles study
journal, March 2008
- Liborio, Leandro; Harrison, Nicholas
- Physical Review B, Vol. 77, Issue 10
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
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
Visible-Light Photocatalysis in Nitrogen-Doped Titanium Oxides
journal, July 2001
- Asahi, R.
- Science, Vol. 293, Issue 5528
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
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
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
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
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
Electronic conduction above 4 K of slightly reduced oxygen-deficient rutile
journal, September 1996
- Yagi, Eiichi; Hasiguti, Ryukiti R.; Aono, Masakazu
- Physical Review B, Vol. 54, Issue 11
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
Comparison of small polaron migration and phase separation in olivine LiMnPO and LiFePO using hybrid density functional theory
journal, February 2011
- Ong, Shyue Ping; Chevrier, Vincent L.; Ceder, Gerbrand
- Physical Review B, Vol. 83, Issue 7
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
Charge order and spin-singlet pair formation in Ti 4 O 7
journal, November 2006
- Leonov, I.; Yaresko, A. N.; Antonov, V. N.
- Journal of Physics: Condensed Matter, Vol. 18, Issue 48
Electrical Properties of Some Titanium Oxides
journal, November 1969
- Bartholomew, Robert F.; Frankl, D. R.
- Physical Review, Vol. 187, Issue 3
Polaronic effects in TiO calculated by the HSE06 hybrid functional: Dopant passivation by carrier self-trapping
journal, April 2011
- Deák, Peter; Aradi, Bálint; Frauenheim, Thomas
- Physical Review B, Vol. 83, Issue 15
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
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
Quantitative theory of the oxygen vacancy and carrier self-trapping in bulk TiO
journal, November 2012
- Deák, Peter; Aradi, Bálint; Frauenheim, Thomas
- Physical Review B, Vol. 86, Issue 19
Calculation of point defects in rutile TiO by the screened-exchange hybrid functional
journal, August 2012
- Lee, Hsin-Yi; Clark, Stewart J.; Robertson, John
- Physical Review B, Vol. 86, Issue 7
Identification of two light-induced charge states of the oxygen vacancy in single-crystalline rutile
journal, December 2009
- Brandão, F. D.; Pinheiro, M. V. B.; Ribeiro, G. M.
- Physical Review B, Vol. 80, Issue 23
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
Electronic structure of the Magnéli phase
journal, June 2009
- Liborio, Leandro; Mallia, Giuseppe; Harrison, Nicholas
- Physical Review B, Vol. 79, Issue 24
Polaronic trapping of electrons and holes by native defects in anatase
journal, December 2009
- Morgan, Benjamin J.; Watson, Graeme W.
- Physical Review B, Vol. 80, Issue 23
Ab initiomolecular dynamics for liquid metals
journal, January 1993
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 47, Issue 1, p. 558-561
Hybrid functional studies of the oxygen vacancy in
journal, February 2010
- Janotti, A.; Varley, J. B.; Rinke, P.
- Physical Review B, Vol. 81, Issue 8
Polaronic hole localization and multiple hole binding of acceptors in oxide wide-gap semiconductors
journal, August 2009
- Lany, Stephan; Zunger, Alex
- Physical Review B, Vol. 80, Issue 8
Electronic and magnetic properties of the different phases of Ti O from density functional theory
journal, October 2011
- Weissmann, Mariana; Weht, Ruben
- Physical Review B, Vol. 84, Issue 14
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
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
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
Defect densities inside the conductive filament of RRAMs
journal, September 2013
- Robertson, J.; Gillen, R.
- Microelectronic Engineering, Vol. 109
Linear response approach to the calculation of the effective interaction parameters in the method
journal, January 2005
- Cococcioni, Matteo; de Gironcoli, Stefano
- Physical Review B, Vol. 71, Issue 3
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
The missing memristor found
journal, May 2008
- Strukov, Dmitri B.; Snider, Gregory S.; Stewart, Duncan R.
- Nature, Vol. 453, Issue 7191
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
Efficient Photochemical Water Splitting by a Chemically Modified n-TiO2
journal, September 2002
- Khan, S. U. M.
- Science, Vol. 297, Issue 5590
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
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
Intrinsic small polarons in rutile TiO
journal, March 2013
- Yang, Shan; Brant, A. T.; Giles, N. C.
- Physical Review B, Vol. 87, Issue 12
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
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
Electron transport via polaron hopping in bulk : A density functional theory characterization
journal, May 2007
- Deskins, N. Aaron; Dupuis, Michel
- Physical Review B, Vol. 75, Issue 19
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
Rutile-type TiO2 thin film for high-k gate insulator
journal, January 2003
- Kadoshima, Masaru; Hiratani, Masahiko; Shimamoto, Yasuhiro
- Thin Solid Films, Vol. 424, Issue 2
Coexistence of trapped and free excess electrons in
journal, February 2015
- Hao, Xianfeng; Wang, Zhiming; Schmid, Michael
- Physical Review B, Vol. 91, Issue 8
Charge Localization Dynamics Induced by Oxygen Vacancies on the Surface
journal, September 2010
- Kowalski, Piotr M.; Camellone, Matteo Farnesi; Nair, Nisanth N.
- Physical Review Letters, Vol. 105, Issue 14
Sub-stoichiometric titanium oxide-supported platinum electrocatalyst for polymer electrolyte fuel cells
journal, February 2005
- Ioroi, Tsutomu; Siroma, Zyun; Fujiwara, Naoko
- Electrochemistry Communications, Vol. 7, Issue 2
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 49, Issue 20, p. 14251-14269
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
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
Polarons in crystalline and non-crystalline materials
journal, January 1969
- Austin, I. G.; Mott, N. F.
- Advances in Physics, Vol. 18, Issue 71, p. 41-102
Predicting polaronic defect states by means of generalized Koopmans density functional calculations
journal, September 2010
- Lany, Stephan
- physica status solidi (b), Vol. 248, Issue 5
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
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
Direct View at Excess Electrons in Rutile and Anatase
journal, August 2014
- Setvin, Martin; Franchini, Cesare; Hao, Xianfeng
- Physical Review Letters, Vol. 113, Issue 8
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
Electronic correlation effects in reduced rutile within the method
journal, September 2010
- Park, Seong-Geon; Magyari-Köpe, Blanka; Nishi, Yoshio
- Physical Review B, Vol. 82, Issue 11
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
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
- Shibuya, Taizo; Yasuoka, Kenji; Mirbt, Susanne
- Journal of Physics: Condensed Matter, Vol. 24, Issue 43
Phase Analysis Studies on the Titanium-Oxygen System.
journal, January 1957
- Andersson, Sten; Collén, Bengt; Kuylenstierna, Ulf
- Acta Chemica Scandinavica, Vol. 11
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
Triplet ground state of the neutral oxygen-vacancy donor in rutile
journal, March 2014
- Brant, A. T.; Golden, E. M.; Giles, N. C.
- Physical Review B, Vol. 89, Issue 11