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 …

The self-consistent evaluation of Hubbard parameters using linear-response theory is
crucial for quantitatively predictive calculations based on Hubbard-corrected density …

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 …

The new crystalline compound, Li2PO2N, was synthesized using high temperature solid
state methods starting with a stoichiometric mixture of Li2O, P2O5, and P3N5. Its crystal …

We present in full detail a newly developed formalism enabling density functional
perturbation theory (DFPT) calculations from a DFT+ U ground state. The implementation …

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 …

The knowledge of effective masses is a key ingredient to analyze numerous properties of
semiconductors, like carrier mobilities,(magneto) transport properties, or band extrema …

Density functional perturbation theory (DFPT) with ultrasoft pseudopotentials (US-PPs) is
extended to the projector augmented wave (PAW) method. I show that minor modifications of …

The Computational theoretical techniques were applied in the investigation of Phonon
Dispersion of Lead (Pb) and Palladium (Pd). The first principle technique makes use of the …

Low-toxicity tin halide perovskites (ASnX 3) with excellent optoelectronic properties are
attracting an increasing level of interest. Sn 2+ oxidation to Sn 4+ via forming Sn vacancies …