Towards atomic-scale design: A theoretical investigation of magnetic nanoparticles and ultrathin films

This paper reports recent theoretical work on nanostructured materials including magnetic alloyed CoRh nanoparticles that are good candidates to combine both a large magnetic moment and a high magnetic anisotropy, and nanoscale Mn films adsorbed on W substrates as an example of artificial magnetic material. It illustrates how modern atomistic modeling and simulation can fruitfully supplement the experiments performed in the laboratory by helping to resolve and understand the experimental information, by predicting new phenomena and providing useful hints to guide the development of innovative materials with original, specifically tailored properties.