Electronic and optical properties of doped TiO2 by many-body perturbation theory

Structural evolution of titanium dioxide during reduction in high-pressure hydrogen

(2018) Sencer Selcuk et al.   NATURE MATERIALS

Excess electrons in reduced rutile and anatase TiO 2

(2018) Wen-Jin Yin et al.   SURFACE SCIENCE REPORTS

Accuracy of dielectric-dependent hybrid functionals in the prediction of optoelectronic properties of metal oxide semiconductors: a comprehensive comparison with many-body GW and experiments

(2017) M Gerosa et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Advanced capabilities for materials modelling with Quantum ESPRESSO

(2017) P Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Million-fold Increase of the Conductivity in TiO2 Rutile through 3% Niobium Incorporation

(2016) Girija Sahasrabudhe et al.   CHEMISTRY OF MATERIALS

AiiDA: automated interactive infrastructure and database for computational science

(2016) Giovanni Pizzi et al.   COMPUTATIONAL MATERIALS SCIENCE

Unfolding spinor wave functions and expectation values of general operators: Introducing the unfolding-density operator

(2015) Paulo V. C. Medeiros et al.   PHYSICAL REVIEW B

Contrasting the experimental properties of hydrogen in SnO2, In2O3, and TiO2

(2014) Michael Stavola et al.   JOURNAL OF APPLIED PHYSICS

Electronic Structure of Interfaces between Thiophene and TiO2 Nanostructures

(2014) Marcelo Alves-Santos et al.   Journal of Physical Chemistry C

TiO2 Anatase with a Bandgap in the Visible Region

(2014) Christian Dette et al.   NANO LETTERS

First-principlesDFT+GWstudy of oxygen vacancies in rutileTiO2

(2014) Andrei Malashevich et al.   PHYSICAL REVIEW B

Effects of extrinsic and intrinsic perturbations on the electronic structure of graphene: Retaining an effective primitive cell band structure by band unfolding

(2014) Paulo V. C. Medeiros et al.   PHYSICAL REVIEW B

Direct View at Excess Electrons inTiO2Rutile and Anatase

(2014) Martin Setvin et al.   PHYSICAL REVIEW LETTERS

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

(2014) Hikmet Sezen et al.   Scientific Reports

Effective increasing of optical absorption of TiO2 by introducing trivalent titanium

(2013) Yanfei Zhao et al.   APPLIED PHYSICS LETTERS

Structure of Clean and Adsorbate-Covered Single-Crystal Rutile TiO2 Surfaces

(2013) Chi Lun Pang et al.   CHEMICAL REVIEWS

Optimized norm-conserving Vanderbilt pseudopotentials

(2013) D. R. Hamann   PHYSICAL REVIEW B

GW quasiparticle bandgaps of anatase TiO2starting from DFT +U

(2012) Christopher E Patrick et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

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

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

Hydrogen interaction with the anatase TiO2(101) surface

(2012) Ulrich Aschauer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

ExtractingEversusk⃗effective band structure from supercell calculations on alloys and impurities

(2012) Voicu Popescu et al.   PHYSICAL REVIEW B

Trends in non-metal doping of anatase TiO2: B, C, N and F

(2011) Cristiana Di Valentin et al.   CATALYSIS TODAY

BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures

(2011) Jack Deslippe et al.   COMPUTER PHYSICS COMMUNICATIONS

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

(2011) Peter Deák et al.   PHYSICAL REVIEW B

DFT+U study of defects in bulk rutile TiO2

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

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

ABINIT: First-principles approach to material and nanosystem properties

(2009) X. Gonze et al.   COMPUTER PHYSICS COMMUNICATIONS

yambo: An ab initio tool for excited state calculations

(2009) Andrea Marini et al.   COMPUTER PHYSICS COMMUNICATIONS

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

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

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

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

(2009) F. Filippone 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

Calculations of strain-modified anataseTiO2band structures

(2008) Lukas Thulin 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