L. Szunyogh

Theory of the fano resonance in the STM tunneling density of states due to a single kondo impurity

The conduction electron density of states nearby single magnetic impurities, as measured recently by scanning tunneling microscopy (STM), is calculated, taking into account tunneling into conduction electron states only. The Kondo effect induces a narrow Fano resonance in the conduction electron density of states. The line shape varies with the distance between STM tip and impurity, in qualitative agreement with experiments, but is very sensitive to details of the band structure. For a Co impurity the experimentally observed width and shift of the Kondo resonance are in accordance with those obtained from a combination of band structure and strongly correlated calculations.

Temperature dependent magnetic anisotropy in metallic magnets from an ab initio electronic structure theory: L1(0)-ordered FePt.

Using a first-principles, relativistic electronic structure theory of finite temperature metallic magnetism, we investigate the variation of magnetic anisotropy K with magnetization M in metallic ferromagnets. We apply the theory to the high uniaxial K material, L1(0)-ordered FePt, and find its magnetic easy axis perpendicular to the Fe/Pt layers for all M and K to be proportional to M2 for a broad range of values of M. For small M, near the Curie temperature, the calculations pick out the easy axis for the onset of magnetic order. Our ab initio results for this important magnetic material agree well with recent experimental measurements, whereas the single-ion anisotropy model fails to give the correct qualitative behavior.

Fully relativistic calculation of magnetic properties of Fe, Co, and Ni adclusters on Ag(100)

We present first-principles calculations of the magnetic moments and magnetic anisotropy energies of small Fe, Co, and Ni clusters on top of a Ag(100) surface as well as the exchange-coupling energy between two single adatoms of Fe or Co on Ag(100). The calculations are performed fully relativistically using the embedding technique within the Korringa-Kohn-Rostoker method. The magnetic anisotropy and the exchange-coupling energies are calculated by means of the force theorem. In the case of adatoms and dimers of iron and cobalt we obtain enhanced spin moments and, especially, unusually large orbital moments, while for nickel our calculations predict a complete absence of magnetism. For larger clusters, the magnitudes of the local moments of the atoms in the center of the cluster are very close to those calculated for the corresponding monolayers. Similar to the orbital moments, the contributions of the individual atoms to the magnetic anisotropy energy strongly depend on the position, hence, on the local environment of a particular atom within a given cluster. We find strong ferromagnetic coupling between two neighboring Fe or Co atoms and a rapid, oscillatory decay of the exchange-coupling energy with increasing distance between these two adatoms.

Chiral asymmetry of the spin-wave spectra in ultrathin magnetic films.

We raise the possibility that the chiral degeneracy of the magnons in ultrathin films can be lifted due to the presence of Dzyaloshinskii-Moriya interactions. By using simple symmetry arguments, we discuss under which conditions such a chiral asymmetry occurs. We then perform relativistic first principles calculations for an Fe monolayer on W(110) and explicitly reveal the asymmetry of the spin-wave spectrum in the case of wave vectors parallel to the (001) direction. Furthermore, we quantitatively interpret our results in terms of a simplified spin model by using calculated Dzyaloshinskii-Moriya vectors. Our theoretical prediction should inspire experiments to explore the asymmetry of spin waves, with a particular emphasis on the possibility to measure the Dzyaloshinskii-Moriya interactions in ultrathin films.

Perpendicular magnetism in magnetic multilayer systems

Abstract The main aspects of the fully relativistic spin-polarized Screened Korringa–Kohn–Rostoker (KKR) method for layered systems (systems with only two-dimensional translational symmetry) are reviewed including, e.g., a discussion of the Dirac–Kohn–Sham Hamiltonian, magnetic configurations, the inhomogeneous coherent potential approximation (CPA) applicable to such systems, and a short description of the (classical) magnetic dipole–dipole interaction. Based on this type of approach “perpendicular magnetism” is then discussed in terms of characteristic features frequently encountered in studies of the magnetic anisotropy energy of magnetic multilayer systems such as oscillations or reorientation transitions. For this purpose layer-resolved band energy contributions and their discrete Fourier transformations with respect to characteristic parameters are discussed for a few prominent systems.

Imaging spin-reorientation transitions in consecutive atomic Co layers on Ru(0001)

By means of spin-polarized low-energy electron microscopy, we show that the magnetic easy axis of one to three atomic-layer thick cobalt films on Ru(0001) changes its orientation twice during deposition: One-monolayer and three-monolayer thick films are magnetized in plane, while two-monolayer films are magnetized out of plane. The Curie temperatures of films thicker than one monolayer are well above room temperature. Fully relativistic calculations based on the screened Korringa-Kohn-Rostoker method demonstrate that only for two-monolayer cobalt films does the interplay between strain, surface, and interface effects lead to perpendicular magnetization.

Giant magnetic anisotropy of the bulk antiferromagnets IrMn and IrMn 3 from first principles

We perform an ab initio study of the ordered phases of IrMn and IrMn3, the most widely used industrial antiferromagnets. Calculation of the form and the strength of the magnetic anisotropy allows the construction of an effective spin model. which is tested against experimental measurements regarding the magnetic ground state and the Neel temperature. Our most challenging result is the extremely strong second-order anisotropy for IrMn3 appearing in its frustrated triangular magnetic ground state, which is surprising since the ordered Ll2 phase has a cubic symmetry. We explain this large anisotropy by the fact that cubic symmetry is locally broken for each of the three Mn sublattices.

Exchange bias driven by Dzyaloshinskii-Moriya interactions

The exchange bias effect in a compensated IrMn3/Co(111) system is studied using multiscale modeling from ab initio to atomistic spin model calculations. We evaluate numerically the out-of-plane hysteresis loops of the bilayer for different thicknesses of the ferromagnetic layer. The results show the existence of a perpendicular exchange bias and an enhancement of the coercivity of the system. To identify the origin of the exchange bias, we analyze the hysteresis loops of a selected bilayer by tuning the different contributions to the exchange interaction across the interface. Our results indicate that the exchange bias is primarily induced by Dzyaloshinskii-Moriya interactions, while the coercivity is increased mainly due to a spin-flop mechanism.

Formation of magnetic skyrmions with tunable properties in PdFe bilayer deposited on Ir(111)

We perform an extensive study of the spin-configurations in a PdFe bilayer on Ir(111) in terms of ab initio and spin-model calculations. We use the spin-cluster expansion technique to obtain spin model parameters, and solve the Landau-Lifshitz-Gilbert equations at zero temperature. In particular, we focus on effects of layer relaxations and the evolution of the magnetic ground state in an external magnetic field. In the absence of a magnetic field, we find a spin-spiral ground state; while applying an external magnetic field, skyrmions are generated in the system. Based on energy calculations of frozen spin configurations with varying magnetic field we obtain excellent agreement for the phase boundaries with available experiments. We find that the wavelength of spin-spirals and the diameter of skyrmions decrease with increasing inward Fe layer relaxation, which is correlated with the increasing ratio of the nearest-neighbor Dzyaloshinskii-Moriya interaction and the isotropic exchange coupling,

Fluctuating local moments, itinerant electrons, and the magnetocaloric effect: Compositional hypersensitivity of FeRh

D/J