The atomic simulation environment (ASE) is a software package written in the Python
programming language with the aim of setting up, steering, and analyzing atomistic …

The GW approximation in electronic structure theory has become a widespread tool for
predicting electronic excitations in chemical compounds and materials. In the realm of …

X-ray photoelectron spectroscopy (XPS) is widely used to determine the chemical and
electronic states of atoms within a material. However, it is often complex to interpret the O 1s …

The WIEN2k program is based on the augmented plane wave plus local orbitals (APW+ lo)
method to solve the Kohn–Sham equations of density functional theory. The APW+ lo …

Magnetic topological insulators are narrow-gap semiconductor materials that combine non-
trivial band topology and magnetic order. Unlike their nonmagnetic counterparts, magnetic …

Refractory high-entropy alloys (RHEAs), particularly NbMoTaW RHEAs, exhibit outstanding
softening resistance and thermal stability at ultra-high temperatures, but suffer from room …

Using density functional theory and Monte Carlo calculations, we study the thickness
dependence of the magnetic and electronic properties of a van der Waals interlayer …

The emerging field of orbitronics exploits the electron orbital momentum L. Compared to
spin-polarized electrons, L may allow the transfer of magnetic information with considerably …

Feasibility of many emergent phenomena that intrinsic magnetic topological insulators (TIs)
may host depends crucially on our ability to engineer and efficiently tune their electronic and …

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 …