Condensed Matter Physics, Materials Theory

Background

“Green energy” applications such as electric transportation, wind mills, and solar cells are an increasing field and a huge step regarding environment friendly energy usage. But the applications are often not so green inside since some of the key materials in batteries and permanent magnets, a main part of theelectric power generators in wind mills and in electric transportation contain hazardous materials such as rare earth metals which provide a large ecologic and economic risksuch that with the increasing percentage of renewable energy usage not only more material but also alternative materials are needed. We attack this problem in a bottom-up approach, i.e. by computational design often combined with high throughput studies.

Aims

Our main aim is to understand relevant functionalities of materials from the atomic scale and building on that develop computational methods which allow to identify newphasesor materials being suitable for permanent magnets andto improve batterymaterialsto be used in the macroscopic world.

Approaches

Our methods are based onquantum mechanicalab initio electronic structure calculations, which we combine with spin dynamics simulations to capture the temperature dependence andthermodynamics of the materials’ properties. To accelerate the search and reach out for currently unknown materials we perform various high throughput studies. By scanning large bodies of phases with a set of computational filters for possible candidate phases for permanent magnets or magnetic cooling. Combinations of the quantum-mechanical methods with artificial intelligence and learning algorithms are used to identify novelmaterials for organic electrode materials or rare earth-free permanent magnets.