Mott physics in 2p2p electron dioxygenyl magnet : O2_{2}MMF6_{6} (MM=Sb, Pt)

We have investigated electronic structures and magnetic properties of O$_{2}$$M$F$_{6}$ ($M$=Sb, Pt), which are composed of two building blocks of strongly correlated electrons: O$_{2}^{+}$ dioxygenyls and $M$F$_{6}^{-}$ octahedra, by employing the first-principles 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(2$p$) 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(2$p$) and Pt(5$d$) electrons and the spin-orbit (SO) interaction of Pt(5$d$) 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 SO induced Mott system with J$_{eff}=1/2$.Comment: 5 pages, 6 figure

The Finite-UU Impurity Anderson Model in the presence of an external magnetic field

We have investigated effects of an external magnetic field in the impurity Anderson model with a finite on-site Coulomb repulsion $U$. Large $N_f$ expansion is employed in the slave boson representation, by taking into account $f^0$, $f^1$, and $f^2$ subspaces. To evaluate the vertex function for the ``empty state boson" self-energy, we have devised two approximations which reduce much computational efforts without losing general features of the model. It is found that the Kondo temperature is reduced by the presence of a magnetic field, and that at low field and at low temperature, the field dependence of both the Kondo temperature and the impurity magnetization exhibits a scaling behavior with high accuracy. Further, some interesting features are found in the field dependence of the impurity magnetization at finite temperature, the physical implications of which are discussed in terms of the renormalized Kondo temperature.Comment: 18 pages Revtex, 7 Postscript figures, To appear in Phys.Rev.

Effects of the Spin-Orbit Coupling and the Superconductivity in simple-cubic alpha-Polonium

We have investigated the mechanism of stabilizing the simple-cubic (SC) structure in polonium (alpha- Po), based on the phonon dispersion calculations using the first-principles all-electron band method. We have demonstrated that the stable SC structure results from the suppression of the Peierls instability due to the strong spin-orbit coupling (SOC) in alpha-Po. Further, we have explored the possible superconductivity in alpha-Po, and predicted that it becomes a superconductor with Tc ~ 4 K. The transverse soft phonon mode at q ~ 2/3 R, which is greatly influenced by the SOC, plays an important role both in the structural stability and the superconductivity in alpha-Po. We have discussed effects of the SOC and the volume variation on the phonon dispersions and superconducting properties of alpha-Po.Comment: 5pages, 5figure