NANOMAGICK · Computational studies of nanomagnetic phenomena

Final Activity Report Summary - NANOMAGICK (Computational studies of nanomagnetic phenomena)

My return to Sweden as a senior scientist has been very successful and productive so far. The financial support from the European Commission in form a Marie Curie reintegration grant has played an important role in my reintegration. I am also very pleased with the support my institution (MSE at KTH, Stockholm, Sweden) has given me in my development into a group leader. During the period of the grant, five scientific papers relevant for the project have been published or submitted for publication to high-ranking international scientific journals, with me as co-author. Salaries for three postdocs and one PhD student have been partly financed through the grant. The grant has also been used for buying computers, necessary for doing the scientific computations, and for financing visits (both incoming and outgoing), participation in conferences, and purchasing books and hardware. Magnetism in short wires We have found the magnetism in short Pd wires to be very sensitive to how the wire is attached to the tips, especially for the three-atom long wire. We have also investigated tip materials with intriguing electrical properties: half-metallic double perovskites, and found unusual magnetism, e.g. magnetic Os and W ions. Furthermore, we have performed method-development work, aimed at developing an order-N (i.e. very fast) calculation method based on density matrix formalism for magnetic systems. Strong correlations in wires We have found that inclusion of strong correlations using LDA+U alters the electronic structure of nanowires of Pd, Co, Ni, and Fe in a quantitative but not qualitative way and that the experimentally observed half-conductance steps in these systems cannot be explained within this model. We have also found that the description of magnetism and other low-dimensional systems using DMFT depends strongly on the detailed implementation of the single-impurity solver. In addition, we have found an extremely strong magnetic anisotropy in Pt wires.

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