Which electronic structure method for the study of defects: A commentary

Dual nature of acceptors in GaN and ZnO: The curious case of the shallow MgGa deep state

(2010) Stephan Lany et al.   APPLIED PHYSICS LETTERS

Accelerating GW calculations with optimal polarizability basis

(2010) P. Umari et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Calculation of semiconductor band structures and defects by the screened exchange density functional

(2010) S. J. Clark et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Accuracy of quantum Monte Carlo methods for point defects in solids

(2010) William D. Parker et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Ab initio Green's function calculation of hyperfine interactions for shallow defects in semiconductors

(2010) U. Gerstmann   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

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

Time-dependent density functional study on the excitation spectrum of point defects in semiconductors

(2010) Adam Gali   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Predicting polaronic defect states by means of generalized Koopmans density functional calculations

(2010) Stephan Lany   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

LDA + U and hybrid functional calculations for defects in ZnO, SnO2, and TiO2

(2010) Anderson Janotti et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Accurate Kohn-Sham DFT with the speed of tight binding: Current techniques and future directions in materials modelling

(2010) P. R. Briddon et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Accurate treatment of solids with the HSE screened hybrid

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

Electrostatic interactions between charged defects in supercells

(2010) Christoph Freysoldt 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

Accurate gap levels and their role in the reliability of other calculated defect properties

(2010) Peter Deák et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Fusion of the LAPW and LMTO methods: The augmented plane wave plus muffin-tin orbital method

(2010) Takao Kotani 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

Diabatic states of a photoexcited retinal chromophore fromab initiomany-body perturbation theory

(2010) Marcin S. Kaczmarski et al.   PHYSICAL REVIEW B

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

(2010) Peter Deák et al.   PHYSICAL REVIEW B

GW quasiparticle spectra from occupied states only

(2010) P. Umari et al.   PHYSICAL REVIEW B

Excited states of the negatively charged nitrogen-vacancy color center in diamond

(2010) Yuchen Ma 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

GW method with the self-consistent Sternheimer equation

(2010) Feliciano Giustino 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

Assessing the quality of the random phase approximation for lattice constants and atomization energies of solids

(2010) Judith Harl et al.   PHYSICAL REVIEW B

Many-bodyGWcalculation of the oxygen vacancy in ZnO

(2010) Stephan Lany et al.   PHYSICAL REVIEW B

Why nitrogen cannot lead to p-type conductivity in ZnO

(2009) J. L. Lyons et al.   APPLIED PHYSICS LETTERS

Accurate prediction of defect properties in density functional supercell calculations

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

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

Electronic structure, donor and acceptor transitions, and magnetism of3dimpurities inIn2O3and ZnO

(2009) Hannes Raebiger et al.   PHYSICAL REVIEW B

Optimal representation of the polarization propagator for large-scaleGWcalculations

(2009) P. Umari 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

Accurate Bulk Properties from Approximate Many-Body Techniques

(2009) Judith Harl et al.   PHYSICAL REVIEW LETTERS

FullyAb InitioFinite-Size Corrections for Charged-Defect Supercell Calculations

(2009) Christoph Freysoldt et al.   PHYSICAL REVIEW LETTERS

Magnetic interactions ofCr−CrandCo−Coimpurity pairs inZnOwithin a band-gap corrected density functional approach

(2008) Stephan Lany et al.   PHYSICAL REVIEW B

Validity of the Slater-Janak transition-state model within theLDA+Uapproach

(2008) Simone Sanna et al.   PHYSICAL REVIEW B

Optical excitation of deep defect levels in insulators within many-body perturbation theory: TheFcenter in calcium fluoride

(2008) Yuchen Ma et al.   PHYSICAL REVIEW B

AccurateGWself-energies in a plane-wave basis using only a few empty states: Towards large systems

(2008) Fabien Bruneval et al.   PHYSICAL REVIEW B

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

(2008) Fumiyasu Oba et al.   PHYSICAL REVIEW B

EfficientO(N2)approach to solve the Bethe-Salpeter equation for excitonic bound states

(2008) F. Fuchs 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

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

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