# Dresden 2006 – wissenschaftliches Programm

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# MA: Magnetismus

## MA 37: Molecular Magnetism

### MA 37.1: Vortrag

### Freitag, 31. März 2006, 10:45–11:00, HSZ 403

**Exploring molecular magnetism by first-principles density-functional-theory calculations** — •Jens Kortus — Theoretische Physik, TU Bergakademie Freiberg

Magnetism at the molecular scale holds great promises for future applications in information storage. However, before any applications we have to understand the relevant processes which are governed by the laws of quantum mechanics in detail. The magnetic properties at this length scale are determined by exchange interactions and spin-orbit interaction. The exchange interaction will determine the magnetic ground state of the molecule. The spin-orbit coupling is responsible for the magnetic anisotropy, which is one of the key properties of a single molecule magnet. First-principles density functional theory (DFT) calculations offer an insight in the electronic structure and molecular orbitals and allows for the calculation of exchange interaction and spin-orbit coupling.

We will compare our theoretical results to experimental ones for magnetic anisotropies. For many systems the agreement is very good, however there are also cases were DFT underestimates the magnetic anisotropy by a factor of two. Other possible application of DFT to molecular systems include the calculation of STM spectra, which can be directly compared to experiment allowing for a check of the calculated charge densities.