Electrostatics-based finite-size corrections for first-principles point defect calculations

Ionization Potentials of Solids: The Importance of Vertex Corrections

(2014) Andreas Grüneis et al.   PHYSICAL REVIEW LETTERS

First-principles calculations for point defects in solids

(2014) Christoph Freysoldt et al.   REVIEWS OF MODERN PHYSICS

ComprehensiveAb InitioStudy of Doping in Bulk ZnO with Group-V Elements

(2014) Guido Petretto et al.   Physical Review Applied

Native point defects and dangling bonds in α-Al2O3

(2013) Minseok Choi et al.   JOURNAL OF APPLIED PHYSICS

Band offsets of CuInSe2/CdS and CuInSe2/ZnS (110) interfaces: A hybrid density functional theory study

(2013) Yoyo Hinuma 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

Anisotropic charge screening and supercell size convergence of defect formation energies

(2013) Samuel T. Murphy et al.   PHYSICAL REVIEW B

Point defect modeling in materials: Couplingab initioand elasticity approaches

(2013) Céline Varvenne et al.   PHYSICAL REVIEW B

Functional Complex Point-Defect Structure in a Huge-Size-Mismatch System

(2013) Ryo Ishikawa et al.   PHYSICAL REVIEW LETTERS

Anti-ferrodistortive-Like Oxygen-Octahedron Rotation Induced by the Oxygen Vacancy in Cubic SrTiO3

(2012) Minseok Choi et al.   ADVANCED MATERIALS

Ionization potentials of (112) and (112¯) facet surfaces of CuInSe2and CuGaSe2

(2012) Yoyo Hinuma et al.   PHYSICAL REVIEW B

Finite-size supercell correction schemes for charged defect calculations

(2012) Hannu-Pekka Komsa et al.   PHYSICAL REVIEW B

Band-edge levels in semiconductors and insulators: Hybrid density functional theory versus many-body perturbation theory

(2012) Wei Chen et al.   PHYSICAL REVIEW B

System-size convergence of point defect properties: The case of the silicon vacancy

(2011) Fabiano Corsetti et al.   PHYSICAL REVIEW B

Understanding and correcting the spurious interactions in charged supercells

(2011) Samuel E. Taylor et al.   PHYSICAL REVIEW B

Point defects in ZnO: an approach from first principles

(2011) Fumiyasu Oba et al.   SCIENCE AND TECHNOLOGY OF ADVANCED MATERIALS

Native defects in oxide semiconductors: a density functional approach

(2010) Fumiyasu Oba et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

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

(2010) Walter R. L. Lambrecht   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

Color centers in NaCl by hybrid functionals

(2010) Wei Chen et al.   PHYSICAL REVIEW B

Many-bodyGWcalculation of the oxygen vacancy in ZnO

(2010) Stephan Lany et al.   PHYSICAL REVIEW B

Simple intrinsic defects in gallium arsenide

(2009) Peter A Schultz et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Issues in first-principles calculations for defects in semiconductors and oxides

(2009) Risto M Nieminen   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Accurate prediction of defect properties in density functional supercell calculations

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

Theory of Defects in One-Dimensional Systems: Application to Al-Catalyzed Si Nanowires

(2009) Riccardo Rurali et al.   NANO LETTERS

First-principles study of defect-induced potentials inCa2CuO2Cl2

(2009) Yu Kumagai 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

GWApproximation of the Many-Body Problem and Changes in the Particle Number

(2009) Fabien Bruneval   PHYSICAL REVIEW LETTERS

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

FullyAb InitioFinite-Size Corrections for Charged-Defect Supercell Calculations

(2009) Christoph Freysoldt et al.   PHYSICAL REVIEW LETTERS

VESTA: a three-dimensional visualization system for electronic and structural analysis

(2008) Koichi Momma et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Crystal growth and structure refinement of monoclinic Li2TiO3

(2008) Kunimitsu Kataoka et al.   MATERIALS RESEARCH BULLETIN

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

(2008) Fumiyasu Oba et al.   PHYSICAL REVIEW B

Electrostatics in periodic boundary conditions and real-space corrections

(2008) Ismaila Dabo 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