The Jülich KKR codes containing: voronoi construction, bulk crystals and interfaces, impurities, magnetic susceptibilities, Fermi surface, impurity scattering, Boltzmann transport

We study single-site and two-site defect structures in B2-type Fe-Al alloys by means of density functional theory supercell calculations. The defect formation energies are calculated as functions of the chemical potential, which are used to obtain the dependence of the defect concentrations on Al content at different temperatures. [...]

We show from first principles that barrel-shaped structures within the Fermi surface of the centrosymmetric intermetallic compounds GdRu2Si2 and Gd2PdSi3 give rise to Fermi surface nesting, which determines the strength and sign of quasi-two-dimensional Ruderman-Kittel-Kasuya-Yosida pairwise exchange interactions between the Gd moments. This is the principal mechanism leading to their helical single-q spin-spiral ground states, providing transition temperatures and magnetic periods in good agreement with experiment. [...]

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 on an adiabatic approximation of slowly varying local moment orientations, the so-called finite-temperature disordered local moment picture. [...]

AC susceptibility and neutron scattering measurements are used to study the magnetic field-temperature magnetic phase diagram of a Tb single crystal under uniaxial tension along its hexagonal c axis. An external magnetic field is applied in the basal plane. [...]

The magnetically frustrated manganese nitride antiperovskite family displays significant changes of entropy under hydrostatic pressure that can be useful for the emerging field of barocaloric cooling. Here we show that barocaloric properties of metallic antiperovskite Mn nitrides can be tailored for room-temperature application through quaternary alloying. [...]