Point defects and impurities strongly affect the physical properties of materials and have a
decisive impact on their performance in applications. First-principles calculations have …

Multicomponent alloys with multiple principal elements including high entropy alloys (HEAs)
and compositionally complex alloys (CCAs) are attracting rapidly growing attention. The …

Abstract The EPW (Electron-Phonon coupling using Wannier functions) software is a
Fortran90 code that uses density-functional perturbation theory and maximally localized …

We investigate the thermodynamic properties of the prototype equi-atomic high entropy alloy
(HEA) CoCrFeMnNi by using finite-temperature ab initio methods. All relevant free energy …

INTRODUCTION The reproducibility of results is one of the underlying principles of science.
An observation can only be accepted by the scientific community when it can be confirmed …

Physical properties of ten single-phase FCC Cr x Mn 20 Fe 20 Co 20 Ni 40-x high-entropy
alloys (HEAs) were investigated for 0≤ x≤ 26 at%. The lattice parameters of these alloys …

Accurate and careful benchmarking of different density-functional approximations (DFAs)
represents an important source of information for understanding DFAs and how to improve …

During the past decade, computer simulations based on a quantum‐mechanical description
of the interactions between electrons and between electrons and atomic nuclei have …

We introduce density functional theory and review recent progress in its application to
transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and …

Predictions of observable properties by density-functional theory calculations (DFT) are
used increasingly often by experimental condensed-matter physicists and materials …