Hybrid-functional calculations with plane-wave basis sets: Effect of singularity correction on total energies, energy eigenvalues, and defect energy levels

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

Efficient calculation of exact exchange and RPA correlation energies in the adiabatic-connection fluctuation-dissipation theory

(2009) Huy-Viet Nguyen et al.   PHYSICAL REVIEW B

Order-Nimplementation of exact exchange in extended insulating systems

(2009) Xifan Wu et al.   PHYSICAL REVIEW B

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

Efficient calculation of the exact exchange energy in periodic systems using a truncated Coulomb potential

(2008) James Spencer 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

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

Orbital-dependent density functionals: Theory and applications

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

Band gap opening at the 6H–SiC(0001) surface passivated by an epitaxial silicon oxynitride layer: A first-principles investigation

(2008) Fabien Devynck et al.   SURFACE SCIENCE