Mott physics in the 2p electron dioxygenyl magnet O(2)MF(6) (M = Sb, Pt)

Abstract

We have investigated electronic structures and magnetic properties of O2MF6 (M = Sb, Pt), which are composed of two building blocks of strongly correlated electrons: O-2(+) dioxygenyls and MF6- octahedra, by employing the first-principles electronic structure band method. For O2SbF6, as a reference system of O2PtF6, we have shown that the Coulomb correlation of O(2p) electrons drives the Mott insulating state. For O2PtF6, we have demonstrated that the Mott insulating state is induced by the combined effects of the Coulomb correlation of O(2p) and Pt(5d) electrons and the spin-orbit (SO) interaction of Pt(5d) states. The role of the SO interaction in forming the Mott insulating state of O2PtF6 is similar to the case of Sr2IrO4 that is a prototype of a SO-induced Mott system with J(eff) = 1/2.