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

• Applicant: Professor Dr. Stefan Blügel
• Subject Area: Optics, Quantum Optics and Physics of Atoms, Molecules and Plasmas
• Term: from 2002 to 2009
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 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 Programme: Priority Programmes
• Subproject of: SPP 1137: Molecular Magnetism
• Participating Person: Professor Dr. Jürgen Schnack