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