Quantitative theory of the oxygen vacancy and carrier self-trapping in bulk TiO2

Probing the Electronic Structure and Photoactivation Process of Nitrogen-Doped TiO2 Using DRS, PL, and EPR

(2012) Zizhong Zhang et al.   CHEMPHYSCHEM

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

Infrared Spectroscopic Studies of Conduction Band and Trapped Electrons in UV-Photoexcited, H-Atom n-Doped, and Thermally Reduced TiO2

(2012) Dimitar A. Panayotov et al.   Journal of Physical Chemistry C

The electronic structure and optical response of rutile, anatase and brookite TiO2

(2012) M Landmann et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Calculation of point defects in rutile TiO2by the screened-exchange hybrid functional

(2012) Hsin-Yi Lee et al.   PHYSICAL REVIEW B

Finite-size supercell correction schemes for charged defect calculations

(2012) Hannu-Pekka Komsa et al.   PHYSICAL REVIEW B

New Perspective on Formation Energies and Energy Levels of Point Defects in Nonmetals

(2012) R. Ramprasad et al.   PHYSICAL REVIEW LETTERS

Band Lineup and Charge Carrier Separation in Mixed Rutile-Anatase Systems

(2011) Peter Deák et al.   Journal of Physical Chemistry C

A hybrid density functional study on the electron and hole trap states in anatase titanium dioxide

(2011) Takenori Yamamoto et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2011) Peter Deák et al.   PHYSICAL REVIEW B

Reliability of Hybrid Functionals in Predicting Band Gaps

(2011) Manish Jain et al.   PHYSICAL REVIEW LETTERS

Improving Band Gap Prediction in Density Functional Theory from Molecules to Solids

(2011) Xiao Zheng et al.   PHYSICAL REVIEW LETTERS

Influence of exchange-correlation functionals on dielectric properties of rutile TiO2

(2010) Bora Lee et al.   CURRENT APPLIED PHYSICS

DFT+U study of defects in bulk rutile TiO2

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

In situ EPR studies of electron trapping in a nanocrystalline rutile

(2010) I. Ross Macdonald et al.   JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY

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

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

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

Accurate defect levels obtained from the HSE06 range-separated hybrid functional

(2010) Peter Deák et al.   PHYSICAL REVIEW B

Self-energy and excitonic effects in the electronic and optical properties ofTiO2crystalline phases

(2010) Letizia Chiodo et al.   PHYSICAL REVIEW B

Density-functional characterization of antiferromagnetism in oxygen-deficient anatase and rutileTiO2

(2010) Kesong Yang et al.   PHYSICAL REVIEW B

Quasiparticle and optical properties of rutile and anataseTiO2

(2010) Wei Kang et al.   PHYSICAL REVIEW B

Electronic correlation effects in reduced rutileTiO2within theLDA+Umethod

(2010) Seong-Geon Park et al.   PHYSICAL REVIEW B

Many-bodyGWcalculation of the oxygen vacancy in ZnO

(2010) Stephan Lany et al.   PHYSICAL REVIEW B

Hybrid functional studies of the oxygen vacancy inTiO2

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

Oxygen Vacancy Origin of the Surface Band-Gap State ofTiO2(110)

(2010) C. M. Yim et al.   PHYSICAL REVIEW LETTERS

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

(2009) Shan Yang et al.   APPLIED PHYSICS LETTERS

Identification of two light-induced charge states of the oxygen vacancy in single-crystalline rutileTiO2

(2009) F. D. Brandão et al.   PHYSICAL REVIEW B

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

Surface and subsurface oxygen vacancies in anataseTiO2and differences with rutile

(2009) Hongzhi Cheng et al.   PHYSICAL REVIEW B

GWApproximation of the Many-Body Problem and Changes in the Particle Number

(2009) Fabien Bruneval   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

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

The Role of Interstitial Sites in the Ti3d Defect State in the Band Gap of Titania

(2008) S. Wendt et al.   SCIENCE