The influence of correlation effects on the electronic structure of double-decker bis(phthalocyaninato)-Dy, Tb complexes

Abstract By using DFT+U approach, we investigated the influence of the electronic correlation in the 4f manifold of lanthanide atom upon the electronic structure of double-decker bis(phthalocyaninato)-Dy, Tb complexes. We monitored the density of states, electronic populations and charge density properties in the framework of Hubbard U and J values, highlighting the different electronic behaviour of the two phthalocyanine units. Our results show that important changes occurs at the level of electronic populations, while the density of states of nitrogen atoms display only small changes, restricted to a specific energy window. We also emphasized the mechanisms connecting these changes to the geometric structure of the complexes. Finally, the dependence between possible spin communication channels and the strength of correlation in double-decker -Dy and -Tb molecules was examined.