Abinit is a material-and nanostructure-oriented package that implements density-functional
theory (DFT) and many-body perturbation theory (MBPT) to find, from first principles …

The discovery of graphene and other two-dimensional (2D) materials together with recent
advances in exfoliation techniques have set the foundations for the manufacturing of single …

The computer program LOBSTER (Local Orbital Basis Suite Towards Electronic‐Structure
Reconstruction) enables chemical‐bonding analysis based on periodic plane‐wave (PAW) …

Fully nonlocal two-projector norm-conserving pseudopotentials are shown to be compatible
with a systematic approach to the optimization of convergence with the size of the plane …

We present the Python Materials Genomics (pymatgen) library, a robust, open-source
Python library for materials analysis. A key enabler in high-throughput computational …

The ferroelectric properties and crystal structure of doped HfO 2 thin films were investigated
for different thicknesses, electrode materials, and annealing conditions. Metal-ferroelectric …

Heterogeneous catalysis is of paramount importance in chemistry and energy applications.
Catalysts that couple light energy into chemical reactions in a directed, orbital-specific …

Positron annihilation spectroscopy is particularly suitable for studying vacancy-type
defects<? format?> in semiconductors. Combining state-of-the-art experimental and …

In this paper, we describe the Materials Application Programming Interface (API), a simple,
flexible and efficient interface to programmatically query and interact with the Materials …

The question of whether one can systematically identify (previously unknown) ferroelectric
phases of a given material is addressed, taking hafnia (HfO 2) as an example. Low free …