Many technological applications exploit a variety of magnetic structures, or magnetic
phases, to produce and optimise solid-state functionality. However, most research advances …

The single-site Korringa-Kohn-Rostoker coherent potential approximation (KKR-CPA)
ignores short-range ordering present in disordered metallic systems. In this paper, we …

High entropy alloys (HEA) are an important class of materials consisting of many elements in
high concentrations. Many HEAs are known to have desirable structural and functional …

We present a first-principles approach for the computation of the magnetic Gibbs free energy
of materials using magnetically constrained supercell calculations. Our approach is based …

Rare earth materials are at the origin of many applications with increasing importance.
However, their complicated magnetism arising from the strongly correlated f-electrons …

We present an ab initio theory to describe magnetic ordering and magnetic phase transitions
at finite temperatures from pairwise and multi-spin interactions. Our formalism is designed to …