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

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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.