Combined hybrid functional and DFT+U calculations for metal chalcogenides

Challenges in the use of density functional theory to examine catalysis by M-doped ceria surfaces

(2013) Matthew D. Krcha et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systems

(2013) Burak Himmetoglu et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Role of electronic correlation in high-low temperature phase transition of hexagonal nickel sulfide: A comparative density functional theory study with and without correction for on-site Coulomb interaction

(2013) Wei-Bing Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

Density functionals for static, dynamical, and strong correlation

(2013) Axel D. Becke   JOURNAL OF CHEMICAL PHYSICS

Role of screening in the density functional applied to transition-metal defects in semiconductors

(2013) Viktor Ivády et al.   PHYSICAL REVIEW B

Band structure and phase stability of the copper oxides Cu2O, CuO, and Cu4O3

(2013) Markus Heinemann et al.   PHYSICAL REVIEW B

Ab Initio Studies of the Unreconstructed Polar CdTe (111) Surface

(2012) Jin Li et al.   JOURNAL OF ELECTRONIC MATERIALS

Band Gap Engineering of MnO via ZnO Alloying: A Potential New Visible-Light Photocatalyst

(2012) Dalal K. Kanan et al.   Journal of Physical Chemistry C

Improved semiconductor lattice parameters and band gaps from a middle-range screened hybrid exchange functional

(2012) M J Lucero et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

U-calculation of the LSDA + Ufunctional using the hybrid B3LYP and HSE functionals

(2012) Antonis N. Andriotis et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Nature of the hole states in Li-doped NiO

(2012) Hungru Chen et al.   PHYSICAL REVIEW B

Angle-resolved photoemission and quasiparticle calculation of ZnO: The need fordband shift in oxide semiconductors

(2012) Linda Y. Lim et al.   PHYSICAL REVIEW B

Spin-phonon coupling effects in transition-metal perovskites: A DFT + Uand hybrid-functional study

(2012) Jiawang Hong et al.   PHYSICAL REVIEW B

Quasiparticle band structures of II–VI semiconductors containing semicore states in the approach

(2012) Yubo Zhang et al.   SOLID STATE COMMUNICATIONS

DFT+U calculations of crystal lattice, electronic structure, and phase stability under pressure of TiO2 polymorphs

(2011) M. E. Arroyo-de Dompablo et al.   JOURNAL OF CHEMICAL PHYSICS

Hybrid density functional theory band structure engineering in hematite

(2011) Zachary D. Pozun et al.   JOURNAL OF CHEMICAL PHYSICS

Calibration of the DFT/GGA+U Method for Determination of Reduction Energies for Transition and Rare Earth Metal Oxides of Ti, V, Mo, and Ce

(2011) Suzanne Lutfalla et al.   Journal of Chemical Theory and Computation

Hybrid Functionals Study of Band Bowing, Band Edges and Electronic Structures of Cd1–xZnxS Solid Solution

(2011) Jian-Chun Wu et al.   Journal of Physical Chemistry C

Sources of Conductivity and Doping Limits in CdO from Hybrid Density Functional Theory

(2011) Mario Burbano et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Testing variations of the GW approximation on strongly correlated transition metal oxides: hematite (α-Fe2O3) as a benchmark

(2011) Peilin Liao et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Point defects in ZnO: an approach from first principles

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

Hybrid functional study on structural and electronic properties of oxides

(2010) Sohee Park et al.   CURRENT APPLIED PHYSICS

Validation of density-functional versus density-functional+U approaches for oxide ultrathin films

(2010) Giovanni Barcaro et al.   JOURNAL OF CHEMICAL PHYSICS

Global Hybrid Functionals: A Look at the Engine under the Hood

(2010) Gábor I. Csonka et al.   Journal of Chemical Theory and Computation

Accurate treatment of solids with the HSE screened hybrid

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

Some Fundamental Issues in Ground-State Density Functional Theory: A Guide for the Perplexed

(2009) John P. Perdew et al.   Journal of Chemical Theory and Computation

Hubbard-Uband-structure methods

(2009) R C Albers et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Electronic and magnetic structure ofFe3S4:GGA+Uinvestigation

(2009) A. J. Devey et al.   PHYSICAL REVIEW B

Hybrid functional for correlated electrons in the projector augmented-wave formalism: Study of multiple minima for actinide oxides

(2009) F. Jollet et al.   PHYSICAL REVIEW B

Calculations of ZnO properties using the Heyd-Scuseria-Ernzerhof screened hybrid density functional

(2009) Jan Wróbel et al.   PHYSICAL REVIEW B

Quasiparticle band structures of the antiferromagnetic transition-metal oxides MnO, FeO, CoO, and NiO

(2009) C. Rödl et al.   PHYSICAL REVIEW B

Accurate solid-state band gaps via screened hybrid electronic structure calculations

(2008) Edward N. Brothers et al.   JOURNAL OF CHEMICAL PHYSICS

Hybrid functionals applied to extended systems

(2008) M Marsman et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Screened hybrid density functionals for solid-state chemistry and physics

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

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

(2008) Fumiyasu Oba et al.   PHYSICAL REVIEW B

Dielectric properties and excitons for extended systems from hybrid functionals

(2008) Joachim Paier et al.   PHYSICAL REVIEW B