Defect levels through hybrid density functionals: Insights and applications

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

(2010) Peter Deák et al.   PHYSICAL REVIEW B

Polaronic distortion and vacancy-induced magnetism in MgO

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

Alignment of defect levels and band edges through hybrid functionals: Effect of screening in the exchange term

(2010) Hannu-Pekka Komsa et al.   PHYSICAL REVIEW B

Many-bodyGWcalculation of the oxygen vacancy in ZnO

(2010) Stephan Lany et al.   PHYSICAL REVIEW B

Band offsets at the Ge/GeO2 interface through hybrid density functionals

(2009) Peter Broqvist et al.   APPLIED PHYSICS LETTERS

First principles investigation of defect energy levels at semiconductor-oxide interfaces: Oxygen vacancies and hydrogen interstitials in the Si–SiO2–HfO2 stack

(2009) Peter Broqvist et al.   JOURNAL OF APPLIED PHYSICS

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

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

Unraveling the Jahn-Teller effect in Mn-doped GaN using the Heyd-Scuseria-Ernzerhof hybrid functional

(2009) A. Stroppa et al.   PHYSICAL REVIEW B

Polaronic trapping of electrons and holes by native defects in anataseTiO2

(2009) Benjamin J. Morgan et al.   PHYSICAL REVIEW B

Impurity-bound small polarons in ZnO: Hybrid density functional calculations

(2009) Mao-Hua Du et al.   PHYSICAL REVIEW B

Role of Si and Ge as impurities in ZnO

(2009) J. L. Lyons et al.   PHYSICAL REVIEW B

A hybrid density functional study of lithium in ZnO: Stability, ionization levels, and diffusion

(2009) A. Carvalho 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

Supercell size scaling of density functional theory formation energies of charged defects

(2009) N. D. M. Hine et al.   PHYSICAL REVIEW B

Defect Formation Energies without the Band-Gap Problem: Combining Density-Functional Theory and theGWApproach for the Silicon Self-Interstitial

(2009) Patrick Rinke et al.   PHYSICAL REVIEW LETTERS

Intrinsicn-Type Behavior in Transparent Conducting Oxides: A Comparative Hybrid-Functional Study ofIn2O3,SnO2, and ZnO

(2009) Péter Ágoston et al.   PHYSICAL REVIEW LETTERS

FullyAb InitioFinite-Size Corrections for Charged-Defect Supercell Calculations

(2009) Christoph Freysoldt et al.   PHYSICAL REVIEW LETTERS

Band alignments and defect levels in Si–HfO2 gate stacks: Oxygen vacancy and Fermi-level pinning

(2008) Peter Broqvist et al.   APPLIED PHYSICS LETTERS

The shortcomings of semi-local and hybrid functionals: what we can learn from surface science studies

(2008) A Stroppa et al.   NEW JOURNAL OF PHYSICS

Screened hybrid density functionals for solid-state chemistry and physics

(2008) Benjamin G. Janesko et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Charge state of theO2molecule during silicon oxidation through hybrid functional calculations

(2008) Audrius Alkauskas et al.   PHYSICAL REVIEW B

Defect energetics in ZnO: A hybrid Hartree-Fock density functional study

(2008) Fumiyasu Oba et al.   PHYSICAL REVIEW B

Defect levels of dangling bonds in silicon and germanium through hybrid functionals

(2008) Peter Broqvist et al.   PHYSICAL REVIEW B

First-principles calculation of the O vacancy in ZnO: A self-consistent gap-corrected approach

(2008) Tula R. Paudel 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

Band Offsets at theSi/SiO2Interface from Many-Body Perturbation Theory

(2008) R. Shaltaf et al.   PHYSICAL REVIEW LETTERS

Defect Energy Levels in Density Functional Calculations: Alignment and Band Gap Problem

(2008) Audrius Alkauskas et al.   PHYSICAL REVIEW LETTERS

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

(2008) Audrius Alkauskas et al.   PHYSICAL REVIEW LETTERS

Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction

(2008) Paula Mori-Sánchez et al.   PHYSICAL REVIEW LETTERS

Orbital-dependent density functionals: Theory and applications

(2008) Stephan Kümmel et al.   REVIEWS OF MODERN PHYSICS