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

We investigate the dynamics of Fe adatoms and dimers deposited on the Cu(111) metallic surface in the presence of spin-orbit coupling, within time-dependent density functional theory. The ab initio results provide material-dependent parameters that can be used in semiclassical approaches, which are used for insightful interpretations of the excitation modes. [...]

We predict the existence of paramagnetic spin excitations (PSE) in nonmagnetic single adatoms. Our calculations demonstrate that PSE develop a well-defined structure in the meV region when the adatom’s Stoner criterion for magnetism is close to the critical point. [...]

We explore the emergence of chiral magnetism in one-dimensional monatomic Mn, Fe, and Co chains deposited at the Pt(664) step edge carrying out an ab initio study based on density functional theory (DFT). The results are analyzed employing several models: (i) a micromagnetic model, which takes into account the Dzyaloshinskii-Moriya interaction (DMI) besides the spin stiffness and the magnetic anisotropy energy, and (ii) the Fert-Levy model of the DMI for diluted magnetic impurities in metals. [...]

This thesis provides a theoretical description of inelastic scanning tunneling spectroscopy(ISTS), using a newly developed first-principles approach, by combining time-dependentdensity functional theory and many-body perturbation theory. The Korringa-Kohn-Rostoker Green function method is utilized, since it affords a real-space description of nanostructures, well-suited to the ISTS context. [...]