magnetic nanoparticles are of immense current interest because of their possible use in biomedical and technological applications. Here we demonstrate that the large magnetic anisotropy of FePt nanoparticles can be significantly modified by surface design. We employ X-ray absorption spectroscopy offering an element-specific approach to magnetocrystalline anisotropy and the orbital magnetism. Experimental results on oxide-free FePt nanoparticles embedded in Al are compared with large-scale density functional theory calculations of the geometric-and spin-resolved electronic structure, which only recently have become possible on world-leading supercomputer architectures. The combination of both approaches yields a more detailed understanding that may open new ways for a microscopic design of magnetic nanoparticles and allows us to present three rules to achieve desired magnetic properties. In addition, concrete suggestions of capping materials for FePt nanoparticles are given for tailoring both magnetocrystalline anisotropy and magnetic moments.

Ferrimagnetic CoFe 2 O 4 nanopillars embedded in a ferroelectric BaTiO 3 matrix are an example for a two-phase magnetoelectrically coupled system. They operate at room temperature and are free of any resource-critical rare-earth element, which makes them interesting for potential applications. Prior studies succeeded in showing strain-mediated coupling between the two subsystems. In particular, the electric properties can be tuned by magnetic fields and the magnetic properties by electric fields. Here we take the analysis of the coupling to a new level utilizing soft X-ray absorption spectroscopy and its associated linear dichroism. We demonstrate that an in-plane magnetic field breaks the tetragonal symmetry of the (1,3)-type CoFe 2 O 4 /BaTiO 3 structures and discuss it in terms of off-diagonal magnetostrictive-piezoelectric coupling. This coupling creates staggered in-plane components of the electric polarization, which are stable even at magnetic remanence due to hysteretic behaviour of structural changes in the BaTiO 3 matrix. The competing mechanisms of clamping and relaxation effects are discussed in detail.

Using density functional calculations, we have studied the magnetic properties of nanocomposites composed of rare-earth-metal elements in contact with 3d transition metals (Fe and Cr). We demonstrate the possibility to obtain huge magnetic moments in such nanocomposites, of order 10mu(B)/rare-earth-metal atom, with a potential to reach the maximum magnetic moment of Fe-Co alloys at the top of the so-called Slater-Pauling curve. A first experimental proof of concept is given by thin-film synthesis of Fe/Gd and Fe/Cr/Gd nanocomposites, in combination with x-ray magnetic circular dichroism.

We investigated the magnetic as well as the structural properties of Fe 3 Si films on GaAs͑001͒-͑4 ϫ 6͒, GaAs͑001͒-͑2 ϫ 2͒, and MgO͑001͒ by x-ray magnetic circular dichroism ͑XMCD͒ and Mössbauer spectroscopy. From the XMCD spectra we determine averaged magnetic moments of 1.3-1.6 B per Fe atom on the different substrates by a standard sum-rule analysis. In addition, XMCD spectra have been calculated by using the multiple-scattering Korringa-Kohn-Rostoker method which allows the site-specific discussion of the x-ray spectra. The Mössbauer spectra show a highly ordered and stoichiometric growth of Fe 3 Si on MgO while the growth on both GaAs substrates is strongly perturbed, probably due to diffusion of substrate atoms into the Fe 3 Si film. Therefore, we have studied the influence of Ga or As impurities on the magnetic properties of Fe 3 Si by calculations using coherent-potential approximation within the Korringa-Kohn-Rostoker method. For selected impurity concentrations additional supercell calculations have been performed using a pseudopotential code ͑VASP͒.

The intra-atomic magnetic dipole moment - frequently called 〈Tz〉 term - plays an important role in the determination of spin magnetic moments by x-ray absorption spectroscopy for systems with nonspherical spin density distributions. In this work, we present the dipole moment as a sensitive monitor to changes in the electronic structure in the vicinity of a phase transiton. In particular, we studied the dipole moment at the Fe2+ and Fe3+ sites of magnetite as an indicator for the Verwey transition by a combination of x-ray magnetic circular dichroism and density functional theory. Our experimental results prove that there exists a local change in the electronic structure at temperatures above the Verwey transition correlated to the known spin reorientation. Furthermore, it is shown that measurement of the dipole moment is a powerful tool to observe this transition in small magnetite nanoparticles for which it is usually screened by blocking effects in classical magnetometry.