Band-edge problem in the theoretical determination of defect energy levels: The O vacancy in ZnO as a benchmark case

Energetics and metastability of the silicon vacancy in cubic SiC

(2011) Fabien Bruneval et al.   PHYSICAL REVIEW B

Assessing the accuracy of hybrid functionals in the determination of defect levels: Application to the As antisite in GaAs

(2011) Hannu-Pekka Komsa et al.   PHYSICAL REVIEW B

Density-based mixing parameter for hybrid functionals

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

Dangling bond charge transition levels in AlAs, GaAs, and InAs

(2010) Hannu-Pekka Komsa et al.   APPLIED PHYSICS LETTERS

Band offsets of semiconductor heterostructures: A hybrid density functional study

(2010) Amita Wadehra et al.   APPLIED PHYSICS LETTERS

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

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

A hybrid functional scheme for defect levels and band alignments at semiconductor-oxide interfaces

(2010) Peter Broqvist et al.   PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE

Critical evaluation of the LDA + U approach for band gap corrections in point defect calculations: The oxygen vacancy in ZnO case study

(2010) Adisak Boonchun et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Defect levels through hybrid density functionals: Insights and applications

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

Electronic properties of interfaces and defects from many-body perturbation theory: Recent developments and applications

(2010) M. Giantomassi et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Color centers in NaCl by hybrid functionals

(2010) Wei Chen et al.   PHYSICAL REVIEW B

Generalized Koopmans density functional calculations reveal the deep acceptor state ofNOin ZnO

(2010) Stephan Lany et al.   PHYSICAL REVIEW B

Quasiparticle calculations of the electronic properties ofZrO2andHfO2polymorphs and their interface with Si

(2010) Myrta Grüning et al.   PHYSICAL REVIEW B

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

(2010) Peter Deák 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

Koopmans’ condition for density-functional theory

(2010) Ismaila Dabo et al.   PHYSICAL REVIEW B

Intrinsic defects in ZnO calculated by screened exchange and hybrid density functionals

(2010) S. J. Clark et al.   PHYSICAL REVIEW B

Many-bodyGWcalculation of the oxygen vacancy in ZnO

(2010) Stephan Lany et al.   PHYSICAL REVIEW B

Hybrid functional studies of the oxygen vacancy inTiO2

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

Many-Body Effects in the Excitation Spectrum of a Defect in SiC

(2010) Michel Bockstedte et al.   PHYSICAL REVIEW LETTERS

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

(2009) Peter Broqvist et al.   APPLIED PHYSICS LETTERS

First principles band structure calculations based on self-consistent screened Hartree–Fock exchange potential

(2009) Tomomi Shimazaki et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate prediction of defect properties in density functional supercell calculations

(2009) Stephan Lany et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Electronic properties of zircon and hafnon from many-body perturbation theory

(2009) R. Shaltaf 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

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

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

(2008) Peter Broqvist et al.   APPLIED PHYSICS LETTERS

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

(2008) Fumiyasu Oba et al.   PHYSICAL REVIEW B

Impurity-ion pair induced high-temperature ferromagnetism in Co-doped ZnO

(2008) C. D. Pemmaraju et al.   PHYSICAL REVIEW B

Fractional charge perspective on the band gap in density-functional theory

(2008) Aron J. Cohen 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