J. Minár

Calculating condensed matter properties using the KKR-Green's function method—recent developments and applications

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 Greens 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.

Electron correlations in Co2Mn1−xFexSi Heusler compounds

This study presents the effect of local electronic correlations on the Heusler compounds Co2Mn1−xFexSi as a function of the concentration x. The analysis has been performed by means of first-principles band-structure calculations based on the local approximation to spin-density functional theory (LSDA). Correlation effects are treated in terms of the dynamical mean-field theory and the LSDA + U approach. The formalism is implemented within the Korringa–Kohn–Rostoker Greens function method.In good agreement with the available experimental data the magnetic and spectroscopic properties of the compound are explained in terms of strong electronic correlations. In addition, the correlation effects have been analysed separately with respect to their static or dynamical origin. To achieve a quantitative description of the electronic structure of Co2Mn1−xFexSi both static and dynamic correlations must be treated on an equal footing.

Direct observation of half-metallicity in the Heusler compound Co2MnSi

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.

Probing bulk electronic structure with hard X-ray angle-resolved photoemission

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.

Bulk electronic structure of the dilute magnetic semiconductor Ga1−xMnxAs through hard X-ray angle-resolved photoemission

A detailed understanding of the origin of the magnetism in dilute magnetic semiconductors is crucial to their development for applications. Using hard X-ray angle-resolved photoemission (HARPES) at 3.2 keV, we investigate the bulk electronic structure of the prototypical dilute magnetic semiconductor Ga(0.97)Mn(0.03)As, and the reference undoped GaAs. The data are compared to theory based on the coherent potential approximation and fully relativistic one-step-model photoemission calculations including matrix-element effects. Distinct differences are found between angle-resolved, as well as angle-integrated, valence spectra of Ga(0.97)Mn(0.03)As and GaAs, and these are in good agreement with theory. Direct observation of Mn-induced states between the GaAs valence-band maximum and the Fermi level, centred about 400 meV below this level, as well as changes throughout the full valence-level energy range, indicates that ferromagnetism in Ga(1-x)Mn(x)As must be considered to arise from both p-d exchange and double exchange, thus providing a more unifying picture of this controversial material.

Strength of correlation effects in the electronic structure of iron.

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 three-body 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 nonlocal fluctuations.

Multiple-scattering formalism for correlated systems: A KKR-DMFT approach

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 multiorbital and energy dependent self-energy is included into the set of radial differential equations for the single-site wave functions. The KKR Greens function is written in terms of the multiple scattering path operator, the later one being evaluated using the single-site solution for the

Photoemission of Bi2Se3 with Circularly Polarized Light: Probe of Spin Polarization or Means for Spin Manipulation?

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Nonmagnetic band gap at the Dirac point of the magnetic topological insulator (Bi1−xMnx)2Se3

-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 DMFT self-consistency condition. Results of corresponding calculations for pure Fe, Ni, and

Exceptional behavior of d-like surface resonances on W(110): the one-step model in its density matrix formulation

{\mathrm{Fe}}_{x}{\mathrm{Ni}}_{1\ensuremath{-}x}