Résumé
The present work illustrates how modern atomistic modeling and simulation can 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. This paper presents our recent theoretical work on nanostructured materials including i) magnetic alloyed CoRh nanoparticles that are good candidates to combine both a large magnetic moment and a high magnetic anisotropy, and ii) nanoscale Mn films adsorbed on W substrates as an example of artificial magnetic material.