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 …

This review summarizes recent first-principles investigations of the electronic structure and
magnetism of dilute magnetic semiconductors (DMSs), which are interesting for applications …

Although the formalism that allows the calculation of alloy thermodynamic properties from
first-principles has been known for decades, its practical implementation has so far …

On the basis of a spin-polarised density functional description of the electrons, the authors
develop a'mean-field'theory of magnetic phase transitions in metals. The one-electron-like …

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

Publisher Summary This chapter presents the formalism and applications of cluster
expansions to the problem of ab initio calculations of thermodynamic properties of crystalline …

We demonstrate a cluster expansion technique that is capable of accurately predicting
formation energies in binary substitutional systems—even for those with large atomic …

In multicomponent materials, short-range order (SRO) is the development of correlated
arrangements of atoms at the nanometer scale. Its impact in compositionally complex …

Phase equilibria in alloys to a great extent are governed by the ordering behavior of alloy
species. One of the important goals of alloy theory is therefore to be able to simulate these …

This review presents the recent progress in computational materials design, experimental
realization, and control methods of spinodal nanodecomposition under three-and two …