标题
DFT+U study of defects in bulk rutile TiO2
作者
关键词
-
出版物
JOURNAL OF CHEMICAL PHYSICS
Volume 133, Issue 14, Pages 144708
出版商
AIP Publishing
发表日期
2010-10-13
DOI
10.1063/1.3492449
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。- Defining the Role of Excess Electrons in the Surface Chemistry of TiO2
- (2010) N. Aaron Deskins et al. Journal of Physical Chemistry C
- 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
- Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method
- (2010) J Enkovaara et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- Fluorine donors andTi3+ions inTiO2crystals
- (2010) Shan Yang et al. PHYSICAL REVIEW B
- 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
- Effect of subsurface Ti-interstitials on the bonding of small gold clusters on rutile TiO2(110)
- (2009) Georg K. H. Madsen et al. JOURNAL OF CHEMICAL PHYSICS
- The electronic structure of oxygen atom vacancy and hydroxyl impurity defects on titanium dioxide (110) surface
- (2009) Taketoshi Minato et al. JOURNAL OF CHEMICAL PHYSICS
- Energetics and diffusion of intrinsic surface and subsurface defects on anatase TiO[sub 2](101)
- (2009) Hongzhi Cheng et al. JOURNAL OF CHEMICAL PHYSICS
- 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
- Localized Electronic States from Surface Hydroxyls and Polarons in TiO2(110)
- (2009) N. Aaron Deskins 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
- Composition, structure, and stability of the rutileTiO2(110)surface: Oxygen depletion, hydroxylation, hydrogen migration, and water adsorption
- (2009) Piotr M. Kowalski et al. PHYSICAL REVIEW B
- Origin of magnetic moments in defectiveTiO2single crystals
- (2009) Shengqiang Zhou et al. PHYSICAL REVIEW B
- Surface and subsurface oxygen vacancies in anataseTiO2and differences with rutile
- (2009) Hongzhi Cheng et al. PHYSICAL REVIEW B
- Imaging of the Hydrogen Subsurface Site in RutileTiO2
- (2009) Georg H. Enevoldsen et al. PHYSICAL REVIEW LETTERS
- The interaction between adsorbed OH and O2 on TiO2 surfaces
- (2009) Li-Min Liu et al. PROGRESS IN SURFACE SCIENCE
- Diffusion versus Desorption: Complex Behavior of H Atoms on an Oxide Surface
- (2008) X.-L. Yin et al. CHEMPHYSCHEM
- 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
- Ab initiostudy of the electronic states induced by oxygen vacancies in rutile and anataseTiO2
- (2008) G. Mattioli et al. PHYSICAL REVIEW B
- Orbital-dependent density functionals: Theory and applications
- (2008) Stephan Kümmel et al. REVIEWS OF MODERN PHYSICS
- The Role of Interstitial Sites in the Ti3d Defect State in the Band Gap of Titania
- (2008) S. Wendt et al. SCIENCE
Discover Peeref hubs
Discuss science. Find collaborators. Network.
Join a conversationBecome a Peeref-certified reviewer
The Peeref Institute provides free reviewer training that teaches the core competencies of the academic peer review process.
Get Started