Performance of a modified hybrid functional in the simultaneous description of stoichiometric and reduced TiO2 polymorphs

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

(2015) Matteo Gerosa et al.   JOURNAL OF CHEMICAL PHYSICS

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-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

Theoretical Study of Atomic Fluorine Diffusion through Bulk TiO2 Polymorphs

(2013) Sergio Tosoni et al.   Journal of Physical Chemistry C

Defective TiO2 with oxygen vacancies: synthesis, properties and photocatalytic applications

(2013) Xiaoyang Pan et al.   Nanoscale

Band alignment of rutile and anatase TiO2

(2013) David O. Scanlon et al.   NATURE MATERIALS

Charge trapping in TiO2 polymorphs as seen by Electron Paramagnetic Resonance spectroscopy

(2013) Mario Chiesa et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Theoretical study of the Fluorine doped anatase surfaces

(2013) Yanaris Ortega et al.   SURFACE SCIENCE

Brookite, the Least Known TiO2 Photocatalyst

(2013) Agatino Di Paola et al.   Catalysts

Theoretical Approaches to Excited-State-Related Phenomena in Oxide Surfaces

(2012) Carmen Sousa et al.   CHEMICAL REVIEWS

Electronic Structure of F-Doped Bulk Rutile, Anatase, and Brookite Polymorphs of TiO2

(2012) Sergio Tosoni et al.   Journal of Physical Chemistry C

Origin of Optical Excitations in Fluorine-Doped Titania from Response Function Theory: Relevance to Photocatalysis

(2012) Sergio Tosoni et al.   Journal of Physical Chemistry Letters

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

(2012) Peter Deák et al.   PHYSICAL REVIEW B

Challenges for Density Functional Theory

(2011) Aron J. Cohen et al.   CHEMICAL REVIEWS

Choice of U for DFT+U Calculations for Titanium Oxides

(2011) Zhenpeng Hu 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

Solar photoactivity of nano-N-TiO2 from tertiary amine: role of defects and paramagnetic species

(2010) Francesca Spadavecchia et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

DFT+U study of defects in bulk rutile TiO2

(2010) Jess Stausholm-Møller 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

Electronic correlation effects in reduced rutileTiO2within theLDA+Umethod

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

Hybrid functional studies of the oxygen vacancy inTiO2

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

Ab initio molecular simulations with numeric atom-centered orbitals

(2009) Volker Blum et al.   COMPUTER PHYSICS COMMUNICATIONS

Efficient integration for all-electron electronic structure calculation using numeric basis functions

(2009) V. Havu et al.   JOURNAL OF COMPUTATIONAL PHYSICS

Reduced and n-Type Doped TiO2: Nature of Ti3+ Species

(2009) Cristiana Di Valentin et al.   Journal of Physical Chemistry C

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

Ab initiostudy of the electronic states induced by oxygen vacancies in rutile and anataseTiO2

(2008) G. Mattioli et al.   PHYSICAL REVIEW B

Band Offsets at Semiconductor-Oxide Interfaces from Hybrid Density-Functional Calculations

(2008) Audrius Alkauskas et al.   PHYSICAL REVIEW LETTERS