Ab Initio Investigation of Anisotropic Magnetism and Magnetization Blocking in Metal Complexes

A thorough understanding of magnetic anisotropyMagnetic anisotropy and dynamical magnetic properties of molecular nanomagnets requires the application of refined experimental techniques and advanced theoretical tools. In this chapter, the application of ab initio approaches to the investigation of strongly anisotropic magnetic complexes is reviewed. The role of first-principles calculations in the extraction of comprehensive information on magnetic interactions, a large deal of which being unavailable from experiment, is emphasized. A special attention is drawn to the flexibility of ab initio approaches allowing their use in combination with different levels of modelization of interactions which still cannot be reliably treated from the first principles such as exchange interactions in polynuclear complexesPolynuclear complexes. Finally, the perspectives of application of ab initio methods for the description of novel phenomena in molecular magnets are discussed.