Electron-phonon interactions from first principles
F Giustino - Reviews of Modern Physics, 2017 - APS
This article reviews the theory of electron-phonon interactions in solids from the point of view
of ab initio calculations. While the electron-phonon interaction has been studied for almost a …
of ab initio calculations. While the electron-phonon interaction has been studied for almost a …
Recent developments in the ABINIT software package
ABINIT is a package whose main program allows one to find the total energy, charge
density, electronic structure and many other properties of systems made of electrons and …
density, electronic structure and many other properties of systems made of electrons and …
Optimization algorithm for the generation of ONCV pseudopotentials
We present an optimization algorithm to construct pseudopotentials and use it to generate a
set of Optimized Norm-Conserving Vanderbilt (ONCV) pseudopotentials for elements up to …
set of Optimized Norm-Conserving Vanderbilt (ONCV) pseudopotentials for elements up to …
ABINIT: First-principles approach to material and nanosystem properties
ABINIT [http://www. abinit. org] allows one to study, from first-principles, systems made of
electrons and nuclei (eg periodic solids, molecules, nanostructures, etc.), on the basis of …
electrons and nuclei (eg periodic solids, molecules, nanostructures, etc.), on the basis of …
Implementation of the projector augmented-wave method in the ABINIT code: Application to the study of iron under pressure
The projector augmented wave method (PAW), introduced for the first time by Blöchl [P.
Blöchl, Phys. Rev. B 50 (1994) 17953], has been implemented in the ABINIT code [X. Gonze …
Blöchl, Phys. Rev. B 50 (1994) 17953], has been implemented in the ABINIT code [X. Gonze …
Hexagonal layered polymeric nitrogen phase synthesized near 250 GPa
The nitrogen triple bond dissociates in the 100 GPa pressure range and a rich variety of
single-bonded polymeric nitrogen structures unique to this element have been predicted up …
single-bonded polymeric nitrogen structures unique to this element have been predicted up …
Wide band gaps in nonlinear optical materials AMgAgGa6S11 (A= K, Rb) achieved by the incorporation of dual s-block elements in Ag-based sulfide
WF Chen, XM Jiang, BW Liu, GC Guo - Materials Today Physics, 2023 - Elsevier
Infrared (IR) nonlinear optical (NLO) material with a concurrently wide band gap and
significant NLO coefficient in a single crystal is an incompatible but addressable challenge …
significant NLO coefficient in a single crystal is an incompatible but addressable challenge …
A self-consistent DFT+ DMFT scheme in the projector augmented wave method: applications to cerium, Ce2O3 and Pu2O3 with the Hubbard I solver and comparison …
B Amadon - Journal of Physics: Condensed Matter, 2012 - iopscience.iop.org
An implementation of full self-consistency over the electronic density in the DFT+ DMFT
framework on the basis of a plane wave–projector augmented wave (PAW) DFT code is …
framework on the basis of a plane wave–projector augmented wave (PAW) DFT code is …
Prediction of Raman spectra with ultrasoft pseudopotentials
K Miwa - Physical Review B—Condensed Matter and Materials …, 2011 - APS
A formalism to calculate Raman susceptibilities as well as nonlinear optical susceptibilities
with ultrasoft pseudopotentials is presented. Based on the 2 n+ 1 theorem, the third-order …
with ultrasoft pseudopotentials is presented. Based on the 2 n+ 1 theorem, the third-order …
Density functional perturbation theory with spin-orbit coupling: Phonon band structure of lead
The effect of spin-orbit coupling on phonon band structures can be profound for materials
containing heavy elements. We describe our implementation of density functional …
containing heavy elements. We describe our implementation of density functional …