The Institute PGI-1/IAS-1 − Quantum Theory of Materials computes and analyzes the microscopic properties of solids from the basic principles of quantum mechanics in terms of both basic research and practical applications. Our research covers key areas of condensed matter theory and computational materials science and interfaces closely with experiments. Our goal is to achieve a microscopic understanding of electronic phenomena, functionalities and properties of emerging materials relevant to nanoelectronics but increasingly also to energy related research.
We explore the electronic, structural, magnetic, ferroelectric, multiferroic and transport properties of complex solid systems such as large organic (including biological) molecules, graphene, low-dimensional magnets, nanostructures, interface materials, magnetic multilayers, oxide heterostructures, hybrid and phase-change materials. We study atom diffusion, large defects, and disordered solids relevant for nanoionics. We consider electronic transport properties across interfaces, planar, transverse and topological transport phenomena, spin-caloric, spin-relaxation mechanisms and spin-dynamics, spin-torque and switching, electronic and magnetic excitations. We investigate the quasiparticle behavior of topological insulators, photovoltaic materials, oxides and transition metals that results from electronic correlations. We analyze the physics of strongly correlated materials such as transition-metal oxides. Other areas include nanoscale tribology, including friction, plastic deformation, adhesion and brittle fracture. We use our own compute-cluster infrastructure and the high-performance computers of the Jülich Supercomputing Centre (JSC).
If the topic or subject permits we are also open to interact with industry on practical applications. A prominent example where theory meets industry is the question why tires grip the road. Recently, theoreticians of our institute have studied the origin of the friction force acting on a rubber block sliding on a rough substrate, for example, a tire tread in contact with the road. The novel theory helps optimizing compositions for tires faster than ever before without producing numerous samples. The only information needed to compute the optimal grip is the elasticity of a small rectangular piece of rubber and how the rubber absorbs mechanical shock. During the course of their studies, the scientists have gained a detailed understanding on how rubber friction depends on the nature of the substrate roughness and the sliding velocity.