Using a first-principles Green's function approach we study magnetic properties of the magnetic binary tetradymite chalcogenides Bi 2 Se 3 , Bi 2 Te 3 , and Sb 2 Te 3 . The magnetic coupling between transition-metal impurities is long range, extends beyond a quintuple layer, and decreases with increasing number of d electrons per 3d atom. We find two main mechanisms for the magnetic interaction in these materials: the indirect exchange interaction mediated by free carriers and the indirect interaction between magnetic moments via chalcogen atoms. The calculated Curie temperatures of these systems are in good agreement with available experimental data. Our results provide deep insight into exchange interactions in magnetic binary tetradymite chalcogenides and open a way to design new materials for promising applications.

The main idea behind magnonics is to use the elementary magnetic excitations (magnons) for information transfer and processing. One of the main challenges, hindering the application of ultrafast terahertz magnons in magnonics, has been the short lifetime of these excitations in metallic ferromagnets. Here, we demonstrate that the engineering of the electronic structure of a ferromagnetic metal, by reducing its dimensionality and changing its chemical composition, opens a possibility to strongly suppress the relaxation channels of terahertz magnons and thereby enhance the magnons' lifetime. For the first time, we report on the long-lived terahertz magnons excited in ultrathin metallic alloy films. On the basis of the first-principles calculations, we explain the microscopic nature of the long lifetime being a consequence of the peculiar electronic hybridizations of the species. We further demonstrate a way of tailoring magnon energies (frequencies) by varying the chemical composition of the film.

We briefly describe the density functional theory (DFT)-based 'disordered local moment' (DLM) picture for magnetism at finite temperatures. It shows how relatively slowly fluctuating local moments can emerge from the interacting electrons of many materials. Such entities have rigid magnitudes and fluctuate their orientations from atomic site to atomic site on a timescale long compared to other electronic times. We illustrate this theory with calculations of the magnetocaloric effect in Gd where we find excellent agreement with experiments. Fluctuating moments do not appear to establish naturally over such small regions for some other materials. We show how the DFT-DLM theory can be extended to these materials with the use of the Korringa-Kohn-Rostoker nonlocal coherent potential approximation (KKR-NLCPA) to allow for more extensive, slow magnetic fluctuations. We present the first application of this approach by revisiting the description of the magnetic fluctuations prevalent in the paramagnetic state of nickel. We find that local moments can emerge above Tc and that these form coherently over small clumps of atomic sites (4-8 sites).

The coherent potential approximation has historically allowed the efficient study of disorder effects over a variety of solid state systems. Its original formulation is however limited to a single-site or uncorrelated model of local substitutions. This neglects the effects of correlation and short range ordering, often found in realistic materials. Recent theoretical work has shown how to systematically address such shortcomings, for simple materials with only one element per unit cell. We briefly review the basic ideas of these developments within the framework of multiple scattering theory, and suggest their generalization to materials with complex lattices and possibly different types of disorder. We illustrate this extension with an example of local environment effects in the exotic Hapkeite F e − F e 37.5% Si 62.5% compound.