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

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

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

Calculation of carrier-concentration-dependent effective mass in Nb-doped anatase crystals of TiO2

(2011) Huynh Anh Huy et al.   PHYSICAL REVIEW B

Generalized Gradient Approximation +UStudy for Metallization Mechanism of Niobium-Doped Anatase Titanium Dioxide

(2010) Nozomi Orita   JAPANESE JOURNAL OF APPLIED PHYSICS

Vibrational dynamics of anataseTiO2: Polarized Raman spectroscopy andab initiocalculations

(2010) M. Giarola et al.   PHYSICAL REVIEW B

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

(2010) Peter Deák et al.   PHYSICAL REVIEW B

Electronic and optical properties of aluminium-doped anatase and rutileTiO2fromab initiocalculations

(2010) Raphael Shirley 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

Quasiparticle and optical properties of rutile and anataseTiO2

(2010) Wei Kang 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

First-principles calculation of nitrogen-tungsten codoping effects on the band structure of anatase-titania

(2009) Run Long et al.   APPLIED PHYSICS LETTERS

Why nitrogen cannot lead to p-type conductivity in ZnO

(2009) J. L. Lyons et al.   APPLIED PHYSICS LETTERS

Al-bound hole polarons in TiO2

(2009) Arvids Stashans et al.   CHEMICAL PHYSICS

Band gap engineering of (N,Ta)-codoped TiO2: A first-principles calculation

(2009) Run Long et al.   CHEMICAL PHYSICS LETTERS

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

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

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

Properties of hydrogen and hydrogen–vacancy complexes in the rutile phase of titanium dioxide

(2009) F. Filippone et al.   PHYSICAL REVIEW B

Hybrid-functional calculations with plane-wave basis sets: Effect of singularity correction on total energies, energy eigenvalues, and defect energy levels

(2009) Peter Broqvist 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

Order-Nimplementation of exact exchange in extended insulating systems

(2009) Xifan Wu et al.   PHYSICAL REVIEW B

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

(2009) Fabien Bruneval   PHYSICAL REVIEW LETTERS

Band Gap Narrowing of Titanium Oxide Semiconductors by Noncompensated Anion-Cation Codoping for Enhanced Visible-Light Photoactivity

(2009) Wenguang Zhu et al.   PHYSICAL REVIEW LETTERS

Design of Narrow-GapTiO2: A Passivated Codoping Approach for Enhanced Photoelectrochemical Activity

(2009) Yanqin Gai et al.   PHYSICAL REVIEW LETTERS

FullyAb InitioFinite-Size Corrections for Charged-Defect Supercell Calculations

(2009) Christoph Freysoldt et al.   PHYSICAL REVIEW LETTERS

Density Functional Theory and Electron Paramagnetic Resonance Study on the Effect of N−F Codoping of TiO2

(2008) C. Di Valentin et al.   CHEMISTRY OF MATERIALS

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

Hybrid functionals applied to extended systems

(2008) M Marsman et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Doping asymmetry in wide-bandgap semiconductors: Origins and solutions

(2008) Yanfa Yan et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Calculations of strain-modified anataseTiO2band structures

(2008) Lukas Thulin 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