Bât. C5 P.421B, CEA-Grenoble
Due to their reduced dimensions and symmetry, deposited clusters often have properties different to what is found in bulk materials. Combined with experimental techniques that has close to atomic resolution, this opens the possibility to create complex materials with tailor-made properties. Electronic structure calculations can be used to predict the behaviour of such materials but the lack of symmetry for these nanostructured materials causes a challenge for many traditional methods. In this talk, a first principles linear scaling real-space method, well suited for nanostructured materials and capable of treating complex non-collinear magnetic ordering, will be described along with results for the magnetic structure of a selection of supported transition metal clusters.
The magnetic properties of cluster and multilayer based Fe/Co alloys, with the focus on how to maximize the magnetic moment and how to estimate the interface roughness, will also be discussed.
Laboratorium för atomistiska simulationer