First-principles calculations for point defects in solids

Breakdown of the Arrhenius Law in Describing Vacancy Formation Energies: The Importance of Local Anharmonicity Revealed byAb initioThermodynamics

(2014) A. Glensk et al.   Physical Review X

Excitation spectrum of point defects in semiconductors studied by time-dependent density functional theory

(2012) Adam Gali   JOURNAL OF MATERIALS RESEARCH

Defect and solute properties in dilute Fe-Cr-Ni austenitic alloys from first principles

(2012) T. P. C. Klaver et al.   PHYSICAL REVIEW B

Ab initioformation volume of charged defects

(2012) Fabien Bruneval et al.   PHYSICAL REVIEW B

Self-consistent Green function equations and the hierarchy of approximations for the four-point propagator

(2012) Ronald Starke et al.   PHYSICAL REVIEW B

Finite-size supercell correction schemes for charged defect calculations

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

Ab initiodescription of monovacancies in paramagnetic austenitic Fe-Cr-Ni alloys

(2012) L. Delczeg et al.   PHYSICAL REVIEW B

Vacancy formation energies in fcc metals: Influence of exchange-correlation functionals and correction schemes

(2012) R. Nazarov et al.   PHYSICAL REVIEW B

Critical analysis of vacancy-induced magnetism in monolayer and bilayer graphene

(2012) J. J. Palacios et al.   PHYSICAL REVIEW B

Atomic forces at finite magnetic temperatures: Phonons in paramagnetic iron

(2012) F. Körmann et al.   PHYSICAL REVIEW B

First-Principles Optical Spectra forFCenters in MgO

(2012) Patrick Rinke et al.   PHYSICAL REVIEW LETTERS

Photoconductive Detection of Tetrahedrally Coordinated Hydrogen in ZnO

(2012) S. G. Koch et al.   PHYSICAL REVIEW LETTERS

Shallow versus Deep Nature of Mg Acceptors in Nitride Semiconductors

(2012) John L. Lyons et al.   PHYSICAL REVIEW LETTERS

Structural and thermal properties of calcium using an MEAM potential

(2011) Amitava Moitra et al.   CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY

Copper impurities in bulk ZnO: A hybrid density functional study

(2011) Federico Gallino et al.   JOURNAL OF CHEMICAL PHYSICS

A Parameter-Free Density Functional That Works for Noncovalent Interactions

(2011) Henk Eshuis et al.   Journal of Physical Chemistry Letters

Electronic structure and oxygen vacancies in PdO and ZnO: validation of DFT models

(2011) Marta Kinga Bruska et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

First-principles study on the interaction of H interstitials with grain boundaries inα- andγ-Fe

(2011) Yaojun A. Du et al.   PHYSICAL REVIEW B

Revisiting Mn-doped Ge using the Heyd-Scuseria-Ernzerhof hybrid functional

(2011) A. Stroppa 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

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

(2011) Audrius Alkauskas et al.   PHYSICAL REVIEW B

Temperature-driven phase transitions from first principles including all relevant excitations: The fcc-to-bcc transition in Ca

(2011) B. Grabowski et al.   PHYSICAL REVIEW B

Beyond the Random-Phase Approximation for the Electron Correlation Energy: The Importance of Single Excitations

(2011) Xinguo Ren et al.   PHYSICAL REVIEW LETTERS

Improving Band Gap Prediction in Density Functional Theory from Molecules to Solids

(2011) Xiao Zheng et al.   PHYSICAL REVIEW LETTERS

Challenges in cross-sectional scanning tunneling microscopy on semiconductors

(2011) J K Garleff et al.   SEMICONDUCTOR SCIENCE AND TECHNOLOGY

Nitrogen is a deep acceptor in ZnO

(2011) M. C. Tarun et al.   AIP Advances

Density functional theory and the band gap problem

(2010) John P. Perdew   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Diffusion of Al, O, Pt, Hf, and Y atoms on α-Al2O3(0001): implications for the role of alloying elements in thermal barrier coatings

(2010) Ivan Milas et al.   JOURNAL OF MATERIALS CHEMISTRY

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

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

Formation energies of point defects at finite temperatures

(2010) B. Grabowski 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

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

(2010) Stephan Lany et al.   PHYSICAL REVIEW B

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

(2010) Peter Deák et al.   PHYSICAL REVIEW B

First-principles study of the thermodynamics of hydrogen-vacancy interaction in fcc iron

(2010) R. Nazarov et al.   PHYSICAL REVIEW B

Rescaled Monte Carlo approach for magnetic systems:Ab initiothermodynamics of bcc iron

(2010) F. Körmann 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

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

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

Screened exchange density functional applied to solids

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

Hybrid functional studies of the oxygen vacancy inTiO2

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

Quantum computing with defects

(2010) J. R. Weber et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Why nitrogen cannot lead to p-type conductivity in ZnO

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

Ab initio molecular simulations with numeric atom-centered orbitals

(2009) Volker Blum et al.   COMPUTER PHYSICS COMMUNICATIONS

Density functional theory calculations of defect energies using supercells

(2009) C W M Castleton et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Vibrational properties of impurities in semiconductors

(2009) S K Estreicher 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

Vibrational contributions to the stability of point defects in bcc iron: A first-principles study

(2009) G. Lucas et al.   NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS

Ab-initiotheory of semiconductor band structures: New developments and progress

(2009) F. Bechstedt et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Ab initioup to the melting point: Anharmonicity and vacancies in aluminum

(2009) B. Grabowski et al.   PHYSICAL REVIEW B

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

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

Enhancing nitrogen solubility in GaAs and InAs by surface kinetics: Anab initiostudy

(2009) Hazem Abu-Farsakh et al.   PHYSICAL REVIEW B

Role of Si and Ge as impurities in ZnO

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

Heyd-Scuseria-Ernzerhof hybrid functional for calculating the lattice dynamics of semiconductors

(2009) Kerstin Hummer et al.   PHYSICAL REVIEW B

Effective semiempirical ansatz for computing anharmonic free energies

(2009) Zhongqing Wu et al.   PHYSICAL REVIEW B

Assessing common density functional approximations for theab initiodescription of monovacancies in metals

(2009) L. Delczeg 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

Identification of two hydrogen donors in ZnO

(2009) E. V. Lavrov et al.   PHYSICAL REVIEW B

Hydrogen doping in indium oxide: Anab initiostudy

(2009) Sukit Limpijumnong 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

Polaronic Hole Trapping in DopedBaBiO3

(2009) C. Franchini 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

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

Sources of unintentional conductivity in InN

(2008) Anderson Janotti et al.   APPLIED PHYSICS LETTERS

Path integral calculation of free energies: Quantum effects on the melting temperature of neon

(2008) R. Ramírez et al.   JOURNAL OF CHEMICAL PHYSICS

The AM05 density functional applied to solids

(2008) Ann E. Mattsson et al.   JOURNAL OF CHEMICAL PHYSICS

Modeling doped and defective oxides in catalysis with density functional theory methods: Room for improvements

(2008) Gianfranco Pacchioni   JOURNAL OF CHEMICAL PHYSICS

Developing the random phase approximation into a practical post-Kohn–Sham correlation model

(2008) Filipp Furche   JOURNAL OF CHEMICAL PHYSICS

Screened hybrid density functionals for solid-state chemistry and physics

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

Lattice Green function for extended defect calculations: Computation and error estimation with long-range forces

(2008) D. R. Trinkle   PHYSICAL REVIEW B

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

(2008) Fumiyasu Oba 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

Dielectric properties and excitons for extended systems from hybrid functionals

(2008) Joachim Paier 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

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

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

Sources of Electrical Conductivity inSnO2

(2008) Abhishek Kumar Singh et al.   PHYSICAL REVIEW LETTERS