Investigation of anisotropic magnetic properties of complexes by ab initio methods - Liviu Chibotaru

Liviu Chibotaru -  Groupe de Théorie des Nanomatéiaux - Université de Louvain, Belgique

Lundi 1er décembre 2014 à 11 h

IMPMC, Université P. et M. Curie, 4, Place Jussieu, 75005 Paris

Salle de conférence, 4e étage, Tour 22-23, Salle 1

Abstract

Complexes exhibiting strong magnetic anisotropy attract major attention of magnetochemists in the last decade. Being by far more complicated than conventional magnetic complexes (described by isotropic total spin), they require accurate knowledge of the spectrum of spin-orbit multiplets for an adequate description of their magnetic properties.
In this presentation I will describe a recently developed non-perturbative/ab initio/approach for the treatment of magnetic anisotropy. This approach is based on the exact calculation of spin-orbit-coupling multiplets in transition-metal and rare-earth complexes by SO-CASSCF/CASPT2 methods. It allows for fully ab initio calculation of magnetic properties (magnetic susceptibility, magnetization, torque) and for a first principle derivation of the parameters of magnetic interaction in arbitrary multiplets of the complexes. Several applications of this methodology will be presented on the basis of transition metal mononuclear and polynuclear complexes. The application of ab initio approach to the description of magnetization blocking in complexes will be shortly discussed.