Hamiltonian of the Magnetic Molecule Spin System from First-Principles Density-Functional Calculations

• Antragsteller: Professor Dr. Stefan Blügel
• Fachliche Zuordnung: Optik, Quantenoptik und Physik der Atome, Moleküle und Plasmen
• Förderung: Förderung von 2002 bis 2009
• Projektkennung: Deutsche Forschungsgemeinschaft (DFG) - Projektnummer 5368626

We determine a Heisenberg-type Hamiltonian for spin-systems of molecular magnets by first-principles calculations on the basis of the vector-spin density formulation of the density functional theory. The Hamiltonian may include higher order spin interactions, magnetic anisotropies, and the coupling to the vibrational degrees of freedom. We perform a direct diagonalization to determine the temperature dependence of magnetic observables like magnetisation, susceptibility, and specific heat. The electronic structure, the geometric structure, and the magnetic structure will be determined.

• DFG-Verfahren: Schwerpunktprogramme
• Teilprojekt zu: SPP 1137: Molekularer Magnetismus
• Beteiligte Person: Professor Dr. Jürgen Schnack