Recent advances in experimental and computational methods are increasing the quantity
and complexity of generated data. This massive amount of raw data needs to be stored and …

The latest release of the Crystal program for solid‐state quantum‐mechanical ab initio
simulations is presented. The program adopts atom‐centered Gaussian‐type functions as a …

The electronic transport behaviour of materials determines their suitability for technological
applications. We develop a computationally efficient method for calculating carrier scattering …

BoltzTraP2 is a software package for calculating a smoothed Fourier expression of periodic
functions and the Onsager transport coefficients for extended systems using the linearized …

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 …

Perturbo is a software package for first-principles calculations of charge transport and
ultrafast carrier dynamics in materials. The current version focuses on electron–phonon …

An altermagnet exhibits many novel physical phenomena because of its intrinsic
antiferromagnetic coupling and natural band spin splitting, which are expected to give rise to …

The structures of boron clusters, such as flat clusters and fullerenes, resemble those of
carbon. Various two‐dimensional (2D) borophenes have been proposed since the …

The potential for advances in thermoelectric materials, and thus solid-state refrigeration and
power generation, is immense. Progress so far has been limited by both the breadth and …

One of the fundamental properties of semiconductors is their ability to support highly tunable
electric currents in the presence of electric fields or carrier concentration gradients. These …