Lithium intercalation into TiO2(B): A comparison of LDA, GGA, and GGA+Udensity functional calculations

Thermodynamics of Lithium in TiO2(B) from First Principles

(2012) Andrew S. Dalton et al.   CHEMISTRY OF MATERIALS

Screened hybrid density functional study on Nb- and Ta-doped TiO2

(2012) Takenori Yamamoto et al.   PHYSICAL REVIEW B

Role of Lattice Distortions in the Oxygen Storage Capacity of Divalently Doped CeO2

(2011) Aoife B. Kehoe et al.   CHEMISTRY OF MATERIALS

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

On the Nature of Reduced States in Titanium Dioxide As Monitored by Electron Paramagnetic Resonance. I: The Anatase Case

(2011) Stefano Livraghi 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

Role of Lithium Ordering in the LixTiO2 Anatase → Titanate Phase Transition

(2011) Benjamin J. Morgan et al.   Journal of Physical Chemistry Letters

Polaronic effects in TiO2calculated by the HSE06 hybrid functional: Dopant passivation by carrier self-trapping

(2011) Peter Deák et al.   PHYSICAL REVIEW B

Electron and hole trapping in polycrystalline metal oxide materials

(2011) K. P. McKenna et al.   PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Lithium Coordination Sites in LixTiO2(B): A Structural and Computational Study

(2010) A. Robert Armstrong et al.   CHEMISTRY OF MATERIALS

DFT+U study of defects in bulk rutile TiO2

(2010) Jess Stausholm-Møller et al.   JOURNAL OF CHEMICAL PHYSICS

Hydroxylation of TiO2-B: insights from density functional calculations

(2010) Andrea Vittadini et al.   JOURNAL OF MATERIALS CHEMISTRY

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

Which electronic structure method for the study of defects: A commentary

(2010) Walter R. L. Lambrecht   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Predicting polaronic defect states by means of generalized Koopmans density functional calculations

(2010) Stephan Lany   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Fluorine donors andTi3+ions inTiO2crystals

(2010) Shan Yang et al.   PHYSICAL REVIEW B

Generalized Koopmans density functional calculations reveal the deep acceptor state ofNOin ZnO

(2010) Stephan Lany et al.   PHYSICAL REVIEW B

Polaronic distortion and vacancy-induced magnetism in MgO

(2010) A. Droghetti et al.   PHYSICAL REVIEW B

GGA+Udescription of lithium intercalation into anataseTiO2

(2010) Benjamin J. Morgan et al.   PHYSICAL REVIEW B

Intrinsic defects in ZnO calculated by screened exchange and hybrid density functionals

(2010) S. J. Clark 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

Role of the surface in Li insertion into nanowires of TiO2-B

(2010) M. V. Koudriachova   SURFACE AND INTERFACE ANALYSIS

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

(2009) Shan Yang et al.   APPLIED PHYSICS LETTERS

Lithium Insertion and Transport in the TiO2−B Anode Material: A Computational Study

(2009) Corinne Arrouvel et al.   CHEMISTRY OF MATERIALS

Challenges for Rechargeable Li Batteries†

(2009) John B. Goodenough et al.   CHEMISTRY OF MATERIALS

Updated references for the structural, electronic, and vibrational properties of TiO2(B) bulk using first-principles density functional theory calculations

(2009) Mouna Ben Yahia et al.   JOURNAL OF CHEMICAL PHYSICS

A first principles investigation of lithium intercalation in TiO2-B

(2009) Dwi Panduwinata et al.   JOURNAL OF MATERIALS CHEMISTRY

Small polarons in Nb- and Ta-doped rutile and anatase TiO2

(2009) Benjamin J. Morgan et al.   JOURNAL OF MATERIALS CHEMISTRY

Understanding conductivity in SrCu2O2: stability, geometry and electronic structure of intrinsic defects from first principles

(2009) Kate G. Godinho et al.   JOURNAL OF MATERIALS CHEMISTRY

Structure and Stability of TiO2-B Surfaces: A Density Functional Study

(2009) Andrea Vittadini et al.   Journal of Physical Chemistry C

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

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

Polaronic trapping of electrons and holes by native defects in anataseTiO2

(2009) Benjamin J. Morgan et al.   PHYSICAL REVIEW B

Impurity-bound small polarons in ZnO: Hybrid density functional calculations

(2009) Mao-Hua Du et al.   PHYSICAL REVIEW B

Origin of magnetic moments in defectiveTiO2single crystals

(2009) Shengqiang Zhou 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

Acceptor Levels inp-TypeCu2O: Rationalizing Theory and Experiment

(2009) David O. Scanlon et al.   PHYSICAL REVIEW LETTERS

Density-Functional Calculations of the Structure of Near-Surface Oxygen Vacancies and Electron Localization onCeO2(111)

(2009) M. Verónica Ganduglia-Pirovano et al.   PHYSICAL REVIEW LETTERS

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, Energetic, and Chemical Effects of Intrinsic Defects and Fe-Doping of CoAl2O4: A DFT+U Study

(2008) Aron Walsh et al.   Journal of Physical Chemistry C

An ab initio Study of Reduction of V2O5 through the Formation of Oxygen Vacancies and Li Intercalation

(2008) David O. Scanlon et al.   Journal of Physical Chemistry C

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

Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction

(2008) Paula Mori-Sánchez et al.   PHYSICAL REVIEW LETTERS

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces

(2008) John P. Perdew et al.   PHYSICAL REVIEW LETTERS