Regensburg 2010 – wissenschaftliches Programm

Bereiche | Tage | Auswahl | Suche | Downloads | Hilfe

MM: Fachverband Metall- und Materialphysik

MM 32: Topical Session Multifunctional Materials I

MM 32.2: Topical Talk

Mittwoch, 24. März 2010, 10:45–11:15, H6

First-principles computational design of multifunctional materials — •Arthur Ernst — Max-Planck-Institut für Mikrostrukturphysik, Weinberg 2, D-06120 Halle

Development and engineering of new multifunctional materials is one of the main goals in modern condensed matter physics. Thereby, first-principles simulations play a significant role in the design of new materials. Nowadays ab-initio methods based on density functional theory can provide accurate information on structural, electronic, magnetic, and transport properties of realistic systems and has therefore become a major supplement and alternative to experiment.

The presented results are based on multiple-scattering theory which provides explicitly the Green function, which can be used in many applications such as spectroscopy, transport, and many-body physics. Combined with the coherent-potential approximation, this method can be used as well for the description of alloys and pseudo-alloys.

In the talk I will focus on the electronic, magnetic, and transport properties of complex systems like multiferroics, thin metallic films, and oxide heterostructures. The microscopic origin of magnetic and magnetoelectric coupling via interfaces is discussed. The efficiency of the approach is demonstrated.