Defect calculations in semiconductors through a dielectric-dependent hybrid DFT functional: The case of oxygen vacancies in metal oxides

Electronic structure and phase stability of oxide semiconductors: Performance of dielectric-dependent hybrid functional DFT, benchmarked againstGWband structure calculations and experiments

(2015) Matteo Gerosa et al.   PHYSICAL REVIEW B

Spectroscopic Properties of Doped and Defective Semiconducting Oxides from Hybrid Density Functional Calculations

(2014) Cristiana Di Valentin et al.   ACCOUNTS OF CHEMICAL RESEARCH

First Principles Calculations on Oxide-Based Heterogeneous Catalysts and Photocatalysts: Problems and Advances

(2014) Gianfranco Pacchioni   CATALYSIS LETTERS

Theoretical Studies on Anatase and Less Common TiO2 Phases: Bulk, Surfaces, and Nanomaterials

(2014) Filippo De Angelis et al.   CHEMICAL REVIEWS

First-principlesDFT+GWstudy of oxygen vacancies in rutileTiO2

(2014) Andrei Malashevich et al.   PHYSICAL REVIEW B

Self-consistent hybrid functional for condensed systems

(2014) Jonathan H. Skone et al.   PHYSICAL REVIEW B

Direct View at Excess Electrons inTiO2Rutile and Anatase

(2014) Martin Setvin et al.   PHYSICAL REVIEW LETTERS

First-principles calculations for point defects in solids

(2014) Christoph Freysoldt et al.   REVIEWS OF MODERN PHYSICS

Probing electrons in TiO2 polaronic trap states by IR-absorption: Evidence for the existence of hydrogenic states

(2014) Hikmet Sezen et al.   Scientific Reports

Paramagnetic Defects in Polycrystalline Zirconia: An EPR and DFT Study

(2013) Chiara Gionco et al.   CHEMISTRY OF MATERIALS

Correspondence of defect energy levels in hybrid density functional theory and many-body perturbation theory

(2013) Wei Chen et al.   PHYSICAL REVIEW B

Optical properties of tungsten trioxide from first-principles calculations

(2013) Yuan Ping et al.   PHYSICAL REVIEW B

Tungsten Oxide in Catalysis and Photocatalysis: Hints from DFT

(2013) Cristiana Di Valentin et al.   TOPICS IN CATALYSIS

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

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

Finite-size supercell correction schemes for charged defect calculations

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

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

(2012) Peter Deák et al.   PHYSICAL REVIEW B

The ETSF: An e-Infrastructure That Bridges Simulations and Experiments

(2011) Anne Matsuura et al.   COMPUTING IN SCIENCE & ENGINEERING

Electronic and Structural Properties of WO3: A Systematic Hybrid DFT Study

(2011) Fenggong Wang et al.   Journal of Physical Chemistry C

Band gap engineering of bulk ZrO2 by Ti doping

(2011) Federico Gallino 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

Semiconductor-to-metal transition in WO3−x: Nature of the oxygen vacancy

(2011) Fenggong Wang et al.   PHYSICAL REVIEW B

Density-based mixing parameter for hybrid functionals

(2011) Miguel A. L. Marques et al.   PHYSICAL REVIEW B

Charge generation layers comprising transition metal-oxide/organic interfaces: Electronic structure and charge generation mechanism

(2010) J. Meyer et al.   APPLIED PHYSICS LETTERS

Tungsten oxides. I. Effects of oxygen vacancies and doping on electronic and optical properties of different phases of WO3

(2010) D. B. Migas et al.   JOURNAL OF APPLIED PHYSICS

Transition levels of defect centers in ZnO by hybrid functionals and localized basis set approach

(2010) Federico Gallino 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

Defect levels through hybrid density functionals: Insights and applications

(2010) Audrius Alkauskas et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Accurate gap levels and their role in the reliability of other calculated defect properties

(2010) Peter Deák et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Quasiparticle and optical properties of rutile and anataseTiO2

(2010) Wei Kang et al.   PHYSICAL REVIEW B

Hybrid functional studies of the oxygen vacancy inTiO2

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

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

(2009) Shan Yang et al.   APPLIED PHYSICS LETTERS

Effect of Oxygen Vacancy on Phase Transition and Photoluminescence Properties of Nanocrystalline Zirconia Synthesized by the One-Pot Reaction

(2009) Yan Cong 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

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

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

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

The calculation of static polarizabilities of 1-3D periodic compounds. the implementation in the crystal code

(2008) Mauro Ferrero et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Resistive switching in transition metal oxides

(2008) Akihito Sawa   Materials Today

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

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

Opportunities and challenges in science and technology of WO3 for electrochromic and related applications

(2007) Satyen K. Deb   SOLAR ENERGY MATERIALS AND SOLAR CELLS