$J_{eff}=1/2$ Mott Insulating State in Rh and Ir Fluorides

Abstract

Discovery of new transition metal compounds with large spin orbit coupling (SOC) coexisting with strong electron-electron correlation among the $d$ electrons is essential for understanding the physics that emerges from the interplay of these two effects. In this study, we predict a novel class of $J_{eff}=1/2$ Mott insulators in a family of fluoride compounds that are previously synthesized, but not characterized extensively. First principles calculations in the level of all electron Density Functional Theory + Dynamical Mean Field Theory (DFT+DMFT) indicate that these compounds have large Mott gaps and some of them exhibit unprecedented proximity to the ideal, $SU(2)$ symmetric $J_{eff}=1/2$ limit.