Strongly enhanced orbital moments and anisotropies of adatoms on the Ag(001) surface

We present ob initio calculations for orbital moments and anisotropy energies of 3d and 5d adatoms on the Ag(001) surface, based on density functional theory, including Brooks' orbital polarization (OP) term, and applying a fully relativistic Korringa-Kohn-Rostoker-Green's function method. In general, we find unusually large orbital moments and anisotropy energies, e.g., in the 3d series. 2.57 mu (B) and +74 meV for Co, and, in the 5d series, 1.78 mu (B) and +42 meV for Os. These magnetic properties are determined mainly by the OP and even exist without spin-orbit coupling

Evaluation of the optical conductivity tensor in terms of contour integrations

For the case of finite life-time broadening the standard Kubo-formula for the optical conductivity tensor is rederived in terms of Green's functions by using contour integrations, whereby finite temperatures are accounted for by using the Fermi-Dirac distribution function. For zero life-time broadening, the present formalism is related to expressions well-known in the literature. Numerical aspects of how to calculate the corresponding contour integrals are also outlined.Comment: 8 pages, Latex + 2 figure (Encapsulated Postscript

Core reconstruction in pseudopotential calculations

A new method is presented for obtaining all-electron results from a pseudopotential calculation. This is achieved by carrying out a localised calculation in the region of an atomic nucleus using the embedding potential method of Inglesfield [J.Phys. C {\bf 14}, 3795 (1981)]. In this method the core region is \emph{reconstructed}, and none of the simplifying approximations (such as spherical symmetry of the charge density/potential or frozen core electrons) that previous solutions to this problem have required are made. The embedding method requires an accurate real space Green function, and an analysis of the errors introduced in constructing this from a set of numerical eigenstates is given. Results are presented for an all-electron reconstruction of bulk aluminium, for both the charge density and the density of states.Comment: 14 pages, 5 figure

Magneto-optical properties of ultra-thin surface layer systems

A first-principle description of the magneto-optical Kerr effect (MOKE) of ultra-thin surface layer systems is presented, that is based on the concept of non-local layer-resolved optical conductivity and the corresponding solution of the Maxwell equations. This powerful approach allowed a detailed investigation of the system Au(001)/nFe/mAu that shows pronounced quantum-confinement effects. In particular insight into the spatial origin of magneto-optical properties was obtained and the reliability of simplified approaches could be checked that way for this important prototype surface layer system