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

The modern version of the KKR (Korringa–Kohn–Rostoker) method represents the
electronic structure of a system directly and efficiently in terms of its single-particle Green's …

Since the classical molecular dynamics simulator LAMMPS was released as an open source
code in 2004, it has become a widely-used tool for particle-based modeling of materials at …

The purpose of this book is to provide a theoretical foundation and an understanding of
atomistic spin-dynamics (ASD), and to give examples of where the atomistic Landau-Lifshitz …

A long overdue update, this edition of Introduction to Magnetism and Magnetic Materials is a
complete revision of its predecessor. While it provides relatively minor updates to the first …

A review of the basic ideas and techniques of the spectral density-functional theory is
presented. This method is currently used for electronic structure calculations of strongly …

This review addresses the method of explicit calculations of interatomic exchange
interactions of magnetic materials. This involves exchange mechanisms normally referred to …

We have calculated Heisenberg exchange parameters for bcc Fe, fcc Co, and fcc Ni using
the nonrelativistic spin-polarized Green-function technique within the tight-binding linear …

In 1897 Guillaume discovered that face-centred cubic alloys of iron and nickel with a nickel
concentration of around 35 atomic per cent exhibit anomalously low (almost zero) thermal …

This paper summarises the theory and functionality behind Questaal, an open-source suite
of codes for calculating the electronic structure and related properties of materials from first …