Calculation of point defects in rutile TiO2by the screened-exchange hybrid functional
出版年份 2012 全文链接
标题
Calculation of point defects in rutile TiO2by the screened-exchange hybrid functional
作者
关键词
-
出版物
PHYSICAL REVIEW B
Volume 86, Issue 7, Pages -
出版商
American Physical Society (APS)
发表日期
2012-09-03
DOI
10.1103/physrevb.86.075209
参考文献
相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。- The source of the Ti 3d defect state in the band gap of rutile titania (110) surfaces
- (2012) K. Mitsuhara et al. JOURNAL OF CHEMICAL PHYSICS
- Electronic and magnetic properties of Ti2O3, Cr2O3, and Fe2O3calculated by the screened exchange hybrid density functional
- (2012) Yuzheng Guo et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- Hybrid functional calculations of the Al impurity inαquartz: Hole localization and electron paramagnetic resonance parameters
- (2012) Roland Gillen et al. PHYSICAL REVIEW B
- Intrinsic Nature of the Excess Electron Distribution at theTiO2(110)Surface
- (2012) P. Krüger et al. PHYSICAL REVIEW LETTERS
- Electronic Structure of Partially Reduced Rutile TiO2(110) Surface: Where Are the Unpaired Electrons Located?
- (2011) Steeve Chrétien et al. Journal of Physical Chemistry C
- Distribution of Ti3+ Surface Sites in Reduced TiO2
- (2011) N. Aaron Deskins et al. Journal of Physical Chemistry C
- Bulk and Surface Polarons in Photoexcited Anatase TiO2
- (2011) Cristiana Di Valentin et al. Journal of Physical Chemistry Letters
- On the identification of the oxygen vacancy in HfO2
- (2011) S.J. Clark et al. MICROELECTRONIC ENGINEERING
- Polaronic effects in TiO2calculated by the HSE06 hybrid functional: Dopant passivation by carrier self-trapping
- (2011) Peter Deák et al. PHYSICAL REVIEW B
- DFT+U study of defects in bulk rutile TiO2
- (2010) Jess Stausholm-Møller et al. JOURNAL OF CHEMICAL PHYSICS
- Intrinsic n-type Defect Formation in TiO2: A Comparison of Rutile and Anatase from GGA+U Calculations
- (2010) Benjamin J. Morgan et al. Journal of Physical Chemistry C
- Deep versus Shallow Behavior of Intrinsic Defects in Rutile and Anatase TiO2 Polymorphs
- (2010) Giuseppe Mattioli et al. Journal of Physical Chemistry C
- Intrinsic defects in ZnO calculated by screened exchange and hybrid density functionals
- (2010) S. J. Clark et al. PHYSICAL REVIEW B
- Electronic correlation effects in reduced rutileTiO2within theLDA+Umethod
- (2010) Seong-Geon Park et al. PHYSICAL REVIEW B
- Screened exchange density functional applied to solids
- (2010) Stewart J. Clark et al. PHYSICAL REVIEW B
- Hybrid functional studies of the oxygen vacancy inTiO2
- (2010) A. Janotti et al. PHYSICAL REVIEW B
- Charge Localization Dynamics Induced by Oxygen Vacancies on theTiO2(110)Surface
- (2010) Piotr M. Kowalski et al. PHYSICAL REVIEW LETTERS
- Oxygen Vacancy Origin of the Surface Band-Gap State ofTiO2(110)
- (2010) C. M. Yim et al. PHYSICAL REVIEW LETTERS
- Electron traps and their effect on the surface chemistry of TiO2(110)
- (2010) A. C. Papageorgiou et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Redox-Based Resistive Switching Memories - Nanoionic Mechanisms, Prospects, and Challenges
- (2009) Rainer Waser et al. ADVANCED MATERIALS
- Photoinduced electron paramagnetic resonance study of electron traps in TiO2 crystals: Oxygen vacancies and Ti3+ ions
- (2009) Shan Yang et al. APPLIED PHYSICS LETTERS
- A Density Functional Theory + U Study of Oxygen Vacancy Formation at the (110), (100), (101), and (001) Surfaces of Rutile TiO2
- (2009) Benjamin J. Morgan et al. Journal of Physical Chemistry C
- Nature of Ti Interstitials in Reduced Bulk Anatase and Rutile TiO2
- (2009) Emanuele Finazzi et al. Journal of Physical Chemistry C
- Reduced and n-Type Doped TiO2: Nature of Ti3+ Species
- (2009) Cristiana Di Valentin et al. Journal of Physical Chemistry C
- The role of Ti3+interstitials in TiO2(110) reduction and oxidation
- (2009) Michael Bowker et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- Polaronic trapping of electrons and holes by native defects in anataseTiO2
- (2009) Benjamin J. Morgan et al. PHYSICAL REVIEW B
- Polaronic hole localization and multiple hole binding of acceptors in oxide wide-gap semiconductors
- (2009) Stephan Lany et al. PHYSICAL REVIEW B
- Modeling doped and defective oxides in catalysis with density functional theory methods: Room for improvements
- (2008) Gianfranco Pacchioni JOURNAL OF CHEMICAL PHYSICS
- Excess electron states in reduced bulk anatase TiO2: Comparison of standard GGA, GGA+U, and hybrid DFT calculations
- (2008) Emanuele Finazzi et al. JOURNAL OF CHEMICAL PHYSICS
- Electronic structure of point defects in controlled self-doping of theTiO2(110) surface: Combined photoemission spectroscopy and density functional theory study
- (2008) Michael Nolan et al. PHYSICAL REVIEW B
- Effect of on-site Coulomb repulsion termUon the band-gap states of the reduced rutile (110)TiO2surface
- (2008) Carmen J. Calzado et al. PHYSICAL REVIEW B
- Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs
- (2008) Stephan Lany et al. PHYSICAL REVIEW B
- Ab initiostudy of the electronic states induced by oxygen vacancies in rutile and anataseTiO2
- (2008) G. Mattioli et al. PHYSICAL REVIEW B
- Atomic Control of Conductivity Versus Ferromagnetism in Wide-Gap Oxides Via Selective Doping: V, Nb, Ta in AnataseTiO2
- (2008) Jorge Osorio-Guillén et al. PHYSICAL REVIEW LETTERS
- Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction
- (2008) Paula Mori-Sánchez et al. PHYSICAL REVIEW LETTERS
- The Role of Interstitial Sites in the Ti3d Defect State in the Band Gap of Titania
- (2008) S. Wendt et al. SCIENCE
- TiO2 photocatalysis and related surface phenomena
- (2008) A FUJISHIMA et al. SURFACE SCIENCE REPORTS
- First-principles study of native defects in rutile TiO2
- (2007) Haowei Peng PHYSICS LETTERS A
Find the ideal target journal for your manuscript
Explore over 38,000 international journals covering a vast array of academic fields.
SearchAsk a Question. Answer a Question.
Quickly pose questions to the entire community. Debate answers and get clarity on the most important issues facing researchers.
Get Started