Birol Turan, Haule Kristjan
Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854, USA.
Phys Rev Lett. 2015 Mar 6;114(9):096403. doi: 10.1103/PhysRevLett.114.096403. Epub 2015 Mar 5.
Discovery of new transition metal compounds with large spin orbit coupling 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 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.
