Communication: Hole localization in Al-doped quartz SiO2 within ab initio hybrid-functional DFT

Al- and Ga-Doped TiO2, ZrO2, and HfO2: The Nature of O 2p Trapped Holes from a Combined Electron Paramagnetic Resonance (EPR) and Density Functional Theory (DFT) Study

(2015) Chiara Gionco et al.   CHEMISTRY OF MATERIALS

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

Self-consistent hybrid functional for condensed systems

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

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

(2013) Wei Chen et al.   PHYSICAL REVIEW B

Hybrid functional calculations of the Al impurity inαquartz: Hole localization and electron paramagnetic resonance parameters

(2012) Roland Gillen et al.   PHYSICAL REVIEW B

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

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

Density-based mixing parameter for hybrid functionals

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

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

(2010) Federico Gallino et al.   JOURNAL OF CHEMICAL PHYSICS

Defect levels through hybrid density functionals: Insights and applications

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

Coupled perturbed Hartree-Fock for periodic systems: The role of symmetry and related computational aspects

(2008) Mauro Ferrero 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

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