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 function (GF). This is in contrast to its original version and many other traditional wave-function-based all-electron band structure methods dealing with periodically ordered solids. Direct access to the GF results in several appealing features. In addition, a wide applicability of the method is achieved by employing multiple scattering theory. The basic ideas behind the resulting KKR-GF method are outlined and the different techniques to deal with the underlying multiple scattering problem are reviewed. Furthermore, various applications of the KKR-GF method are reviewed in some detail to demonstrate the remarkable flexibility of the approach. Special attention is devoted to the numerous developments of the KKR-GF method, that have been contributed in recent years by a number of work groups, in particular in the following fields: embedding schemes for atoms, clusters and surfaces, magnetic response functions and anisotropy, electronic and spin-dependent transport, dynamical mean field theory, various kinds of spectroscopies, as well as first-principles determination of model parameters.

Ferromagnetic thin films of Heusler compounds are highly relevant for spintronic applications owing to their predicted half-metallicity, that is, 100% spin polarization at the Fermi energy. However, experimental evidence for this property is scarce. Here we investigate epitaxial thin films of the compound Co2MnSi in situ by ultraviolet-photoemission spectroscopy, taking advantage of a novel multi-channel spin filter. By this surface sensitive method, an exceptionally large spin polarization of () % at room temperature is observed directly. As a more bulk sensitive method, additional ex situ spin-integrated high energy X-ray photoemission spectroscopy experiments are performed. All experimental results are compared with advanced band structure and photoemission calculations which include surface effects. Excellent agreement is obtained with calculations, which show a highly spin polarized bulk-like surface resonance ingrained in a half metallic bulk band structure.

Using angle-resolved photoemission spectroscopy, we show that the recently discovered surface state on SrTiO(3) consists of nondegenerate t(2g) states with different dimensional characters. While the d(xy) bands have quasi-2D dispersions with weak k(z) dependence, the lifted d(xz)/d(yz) bands show 3D dispersions that differ significantly from bulk expectations and signal that electrons associated with those orbitals permeate the near-surface region. Like their more 2D counterparts, the size and character of the d(xz)/d(yz) Fermi surface components are essentially the same for different sample preparations. Irradiating SrTiO(3) in ultrahigh vacuum is one method observed so far to induce the "universal" surface metallic state. We reveal that during this process, changes in the oxygen valence band spectral weight that coincide with the emergence of surface conductivity are disproportionate to any change in the total intensity of the O 1s core level spectrum. This signifies that the formation of the metallic surface goes beyond a straightforward chemical doping scenario and occurs in conjunction with profound changes in the initial states and/or spatial distribution of near-E(F) electrons in the surface region.

Magnetically doped topological insulators enable the quantum anomalous Hall effect (QAHE) which provides quantized edge states for lossless charge transport applications [1][2][3][4][5][6][7][8][9]. The edge states are hosted by a magnetic energy gap at the Dirac point[2] but all attempts to observe it directly have been unsuccessful. The size of this gap is considered the clue to overcoming the present limitations of the QAHE, which so far occurs only at temperatures one to two orders of magnitude below its principle limit set by the ferromagnetic Curie temperature T C [8,9]. Here, we use low temperature photoelectron spectroscopy to unambiguously reveal the magnetic gap of Mn-doped Bi 2 Te 3 films which is present only below T C . Surprisingly, the gap turns out to be ∼ 90 meV wide, which not only exceeds k B T at room temperature but is also 5 times larger than predicted by density functional theory [10]. By an exhaustive multiscale structure characterization we show that this enhancement is due to a remarkable structure modification induced by Mn doping. Instead of a disordered impurity system, it forms an alternating sequence of septuple and quintuple layer blocks, where Mn is predominantly incorporated in the center of the septuple layers. This self-organized heterostructure substantially enhances the wave-function overlap and the size of the magnetic gap at the Dirac point, as recently predicted [11]. Mn-doped Bi 2 Se 3 forms a similar heterostructure, however, only a large, albeit nonmagnetic gap is formed. We explain both differences based on the higher spin-orbit interaction in Bi 2 Te 3 with the most important consequence of a magnetic anisotropy perpendicular to the films, whereas for Bi 2 Se 3 the spin-orbit interaction it is too weak to overcome the dipole-dipole interaction. Our findings provide crucial insights for pushing the lossless transport properties of topological insulators towards room-temperature applications.We thank B. Henne, F. Wilhelm, and A. Rogalev for support of the XANES and EX-AFS measurements at ID 12 and BM23 beam lines of the ESRF, V. Holý for advices on the structure model, W. Grafeneder for the TEM sample preparation and G. Bihlmayer and A. Ernst for helpful discussions. S.A.K and J.M. are grateful for support from CEDAMNF (CZ.02.1.01/0.0/0.0/15 003/0000358) of Czech ministry MSMT.

Traditional ultraviolet/soft X-ray angle-resolved photoemission spectroscopy (ARPES) may in some cases be too strongly influenced by surface effects to be a useful probe of bulk electronic structure. Going to hard X-ray photon energies and thus larger electron inelastic mean-free paths should provide a more accurate picture of bulk electronic structure. We present experimental data for hard X-ray ARPES (HARPES) at energies of 3.2 and 6.0 keV. The systems discussed are W, as a model transition-metal system to illustrate basic principles, and GaAs, as a technologically-relevant material to illustrate the potential broad applicability of this new technique. We have investigated the effects of photon wave vector on wave vector conservation, and assessed methods for the removal of phonon-associated smearing of features and photoelectron diffraction effects. The experimental results are compared to free-electron final-state model calculations and to more precise one-step photoemission theory including matrix element effects.

We present a charge and self-energy self-consistent computational scheme for correlated systems based on the Korringa-Kohn-Rostoker (KKR) multiple scattering theory with the many-body effects described by the means of dynamical mean field theory (DMFT). The corresponding local multi-orbital and energy dependent self-energy is included into the set of radial differential equations for the single-site wave functions. The KKR Green's function is written in terms of the multiple scattering path operator, the later one being evaluated using the single-site solution for the t-matrix that in turn is determined by the wave functions. An appealing feature of this approach is that it allows to consider local quantum and disorder fluctuations on the same footing.Within the Coherent Potential Approximation (CPA) the correlated atoms are placed into a combined effective medium determined by the dynamical mean field theory (DMFT) self-consistency condition. Results of corresponding calculations for pure Fe, Ni and Fe x Ni 1−x alloys are presented.

Magnetic doping is expected to open a band gap at the Dirac point of topological insulators by breaking time-reversal symmetry and to enable novel topological phases. Epitaxial (Bi1−xMnx)2Se3 is a prototypical magnetic topological insulator with a pronounced surface band gap of ∼100 meV. We show that this gap is neither due to ferromagnetic order in the bulk or at the surface nor to the local magnetic moment of the Mn, making the system unsuitable for realizing the novel phases. We further show that Mn doping does not affect the inverted bulk band gap and the system remains topologically nontrivial. We suggest that strong resonant scattering processes cause the gap at the Dirac point and support this by the observation of in-gap states using resonant photoemission. Our findings establish a mechanism for gap opening in topological surface states which challenges the currently known conditions for topological protection.

The strength of electronic correlation effects in the spin-dependent electronic structure of ferromagnetic bcc Fe(110) has been investigated by means of spin and angle-resolved photoemission spectroscopy. The experimental results are compared to theoretical calculations within the threebody scattering approximation and within the dynamical mean-field theory, together with one-step model calculations of the photoemission process. This comparison indicates that the present state of the art many-body calculations, although improving the description of correlation effects in Fe, give too small mass renormalizations and scattering rates thus demanding more refined many-body theories including non-local fluctuations.PACS numbers: 75.70. Rf, 79.60.Bm, 73.20.At, 71.15.Mb, 75.50.Bb Since more than half a century it is clear that the bandstructure together with exchange and correlation effects play an important role for the appearance of ferromagnetism in 3d transition metals and their alloys [1]. A first step toward an understanding of the electronic structure of these metals has been achieved by calculations of the single-particle band dispersion [E(k)] within the density functional theory (DFT) in the local spin-density approximation (LSDA) [2] which takes into account correlation effects only in a limited extent. It soon turned out that for the ferromagnetic 3d transition metals such as Fe, Co, and Ni, calculations beyond DFT-based theories have to be developed to take into account many-body interaction, i.e., correlation effects, which normally are described by the energy and momentum dependent complex self-energy function Σ(E, k). Here the real part Σ is related to the mass enhancement while the imaginary part Σ describes the scattering rate. One of the successful schemes for correlated electron systems is the dynamical mean-field theory (DMFT). It replaces the problem of describing correlation effects in a periodic lattice by a correlated impurity coupled to a self-consistent bath [3]. An alternative approach is the three-body scattering (3BS) approximation which takes into account the scattering of a hole into an Auger-like excitation in the valence band, formed by one hole plus an electron-hole excitation [4]. Such many-body calculations allowed the qualitative description of the quenching of majority-channel quasiparticle excitations in Co [5] or the narrowing of the Ni 3d band [6]. While the above mentioned many-body theories give an improved description of the electronic structure, the central question is, whether they also lead to a quantitative agreement with experiments.Angle-resolved photoemission spectroscopy (ARPES) is a powerful method to determine the spectral function and by comparison with the bare-particle band structure (usually approximated by DFT band structure calculations) to obtain the self-energy [7]. Moreover, the spinresolved version of this method is very useful to disentangle the complex electronic structure of ferromagnets, in particular for systems with a strong overlap between majo...