Double perovskites with 3d and 4d/5d transition metals: Compounds with promises

Abstract

Double perovskites, which can host two different transition metal cations at the B-sites of its perovskite derived structure, provide the possibility to explore the interplay of localized 3d transition metals and the relatively delocalized 4d or 5d transition metals within the same structure. This interplay gives rise to extraordinary magnetic properties. In this overview article, we summarize our recent computational efforts in understanding the curious properties of magnetic double perovskites with 3d and 4d/5d transition metal ions, make predictions on new functionalities in known compounds of this family, engineering functionalities via chemical modifications/doping and prediction on a new set of magnetic 3d-4d/5d double perovkite compounds, which may be synthesized to explore and expand further this interesting family.