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 O_{2}MF_{6} (M=Sb, Pt), which are composed of two building blocks of strongly correlated electrons: O_{2}^{+} dioxygenyls and MF_{6}^{} octahedra, by employing the firstprinciples electronic structure band method. For O_{2}SbF_{6}, as a reference system of O_{2}PtF_{6}, we have shown that the Coulomb correlation of O(2p) electrons drives the Mott insulating state. For O_{2}PtF_{6}, 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 spinorbit (SO) interaction of Pt(5d) states. The role of the SO interaction in forming the Mott insulating state of O_{2}PtF_{6} is similar to the case of Sr_{2}IrO_{4} that is a prototype of a SOinduced Mott system with J_{eff}=1/2.
 Publication:

Physical Review B
 Pub Date:
 August 2011
 DOI:
 10.1103/PhysRevB.84.073106
 arXiv:
 arXiv:1103.0129
 Bibcode:
 2011PhRvB..84g3106K
 Keywords:

 71.20.b;
 71.27.+a;
 71.70.Ej;
 75.50.Xx;
 Electron density of states and band structure of crystalline solids;
 Strongly correlated electron systems;
 heavy fermions;
 Spinorbit coupling Zeeman and Stark splitting JahnTeller effect;
 Molecular magnets;
 Condensed Matter  Strongly Correlated Electrons
 EPrint:
 5 pages, 6 figures