Band widths and gaps from the Tran-Blaha functional: Comparison with many-body perturbation theory

A reconstruction of cubic rs-ZnO on MgO (200) substrate through (100) plane of w-ZnO:rs-ZnO for transparent electronic application

(2012) Santosh M. Bobade   APPLIED PHYSICS LETTERS

Libxc: A library of exchange and correlation functionals for density functional theory

(2012) Miguel A.L. Marques et al.   COMPUTER PHYSICS COMMUNICATIONS

Effects of plasmon pole models on the G0W0 electronic structure of various oxides

(2012) A. Miglio et al.   EUROPEAN PHYSICAL JOURNAL B

Perspective on density functional theory

(2012) Kieron Burke   JOURNAL OF CHEMICAL PHYSICS

Electronic structure of transparent oxides with the Tran–Blaha modified Becke–Johnson potential

(2012) H Dixit et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Calculating energy loss spectra of NiO: Advantages of the modified Becke-Johnson potential

(2012) Walid Hetaba et al.   PHYSICAL REVIEW B

Improving the modified Becke-Johnson exchange potential

(2012) David Koller et al.   PHYSICAL REVIEW B

Optical and electronic properties of Si3N4andα-SiO2

(2012) G. Kresse et al.   PHYSICAL REVIEW B

Performance of the modified Becke-Johnson potential for semiconductors

(2012) J. A. Camargo-Martínez et al.   PHYSICAL REVIEW B

Spin–orbit and modified Becke–Johnson potential effects on the electronic properties of bulk Ge: A density functional theory study

(2011) P.V. Smith et al.   COMPUTATIONAL MATERIALS SCIENCE

Merits and limits of the modified Becke-Johnson exchange potential

(2011) David Koller et al.   PHYSICAL REVIEW B

G0W0band gap of ZnO: Effects of plasmon-pole models

(2011) M. Stankovski et al.   PHYSICAL REVIEW B

Density-based mixing parameter for hybrid functionals

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

Valence Electron Photoemission Spectrum of Semiconductors:Ab InitioDescription of Multiple Satellites

(2011) Matteo Guzzo et al.   PHYSICAL REVIEW LETTERS

Universal correction for the Becke–Johnson exchange potential

(2010) E. Räsänen et al.   JOURNAL OF CHEMICAL PHYSICS

Towards efficient band structure and effective mass calculations for III-V direct band-gap semiconductors

(2010) Yoon-Suk Kim et al.   PHYSICAL REVIEW B

Half-Heusler topological insulators: A first-principles study with the Tran-Blaha modified Becke-Johnson density functional

(2010) Wanxiang Feng et al.   PHYSICAL REVIEW B

Electronic structure calculations with the Tran-Blaha modified Becke-Johnson density functional

(2010) David J. Singh   PHYSICAL REVIEW B

Effects of Electronic and Lattice Polarization on the Band Structure of Delafossite Transparent Conductive Oxides

(2010) Julien Vidal et al.   PHYSICAL REVIEW LETTERS

Efficient Band Gap Prediction for Solids

(2010) M. K. Y. Chan et al.   PHYSICAL REVIEW LETTERS

ABINIT: First-principles approach to material and nanosystem properties

(2009) X. Gonze et al.   COMPUTER PHYSICS COMMUNICATIONS

How to tell when a model Kohn–Sham potential is not a functional derivative

(2009) Alex P. Gaiduk et al.   JOURNAL OF CHEMICAL PHYSICS

Polarizabilities of Polyacetylene from a Field-Counteracting Semilocal Functional

(2009) A. Karolewski et al.   Journal of Chemical Theory and Computation

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

(2009) R. Shaltaf et al.   PHYSICAL REVIEW B

Valence-band electronic structure of CdO, ZnO, and MgO from x-ray photoemission spectroscopy and quasi-particle-corrected density-functional theory calculations

(2009) P. D. C. King et al.   PHYSICAL REVIEW B

Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential

(2009) Fabien Tran et al.   PHYSICAL REVIEW LETTERS

p-channel thin-film transistor using p-type oxide semiconductor, SnO

(2008) Yoichi Ogo et al.   APPLIED PHYSICS LETTERS

First-principles LDA+U studies of the In-doped ZnO transparent conductive oxide

(2008) X. H. Zhou et al.   JOURNAL OF APPLIED PHYSICS

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

(2008) Fabien Bruneval et al.   PHYSICAL REVIEW B

Generating relativistic pseudo-potentials with explicit incorporation of semi-core states using APE, the Atomic Pseudo-potentials Engine

(2007) Micael J.T. Oliveira et al.   COMPUTER PHYSICS COMMUNICATIONS