Ab-initio study of new, correlated color pigments

Conventional color pigments used in plastics, ceramics, paint or coatings often contain toxic heavy metals. Recently, the search for non-toxic and environmentally-benign alternatives has led to the experimental discovery of several new pigments, among them blue YIn_1-xMn_xO₃ and several rare-earth fluorosulfides. Here, we present first results of a theoretical study of these compounds by means of combined density functional and dynamical mean-field theory.

FWF - Fonds zur Förderung der wissenschaftlichen Forschung (Austria).