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arXiv · 1408.4852

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

Turan Birol·Kristjan Haule
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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.

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Turan Birol, Kristjan Haule. 2015-02-10. $J_{eff}=1/2$ Mott Insulating State in Rh and Ir Fluorides. https://doi.org/10.1103/physrevlett.114.096403

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