ExMaMa · Exploring new magnetic materials from first-principles

In this project, we propose to investigate super-magnets using recently developed theoretical tools. Super-magnets are materials with a very high magnetization density that find several technological applications, from electric motors and electric generators for wind turbines, to hard drives and magnetic resonance imaging.The basic problem concerning these magnets is the presence of rare-earths elements. However, mining rare-earths is very polluting, and cheap rare-earths rapidly made China the sole world supplier. It is therefore clear that from an environmental, economical, and political point of view it is essential to eliminate, or at least to reduce, our dependence on rare-earths.The final objective of this project is to design magnetic materials that have, at the same time, a high magnetization density (of the order of magnitude of existing rare-earth magnets), but with a reduced content of rare-earths. To reach this goal, we will proceed using a spiral bottom-up approach to the design of materials, based on state-of-the-art structural prediction tools relying on ab initio calculations.As a side result of this search we will develop a very detailed theoretical knowledge of the phase diagrams of the rare-earth magnets, both as a function of composition (by performing substitutions, for example) and as a function of applied pressure.The fellowship will allow the researcher to become an expert in the development and application of novel theoretical and computational approaches in the evolving field of magnetic materials. Furthermore, he will be trained in key aspects that will be essential in his future career, such as scientific code programming, many-body physics, soft-skills, etc.