Antiferromagnetic and structural transitions in the superoxide KO2 from first principles: A 2p-electron system with spin-orbital-lattice coupling

KO2 exhibits concomitant antiferromagnetic (AFM) and structural transitions, both of which originate from the open-shell 2p electrons of O$_{2}^{-}$ molecules. The structural transition is accompanied by the coherent tilting of O$_{2}^{-}$ molecular axes. The interplay among the spin-orbital-lattice degrees of freedom in KO2 is investigated by employing the first-principles electronic structure theory and the kinetic-exchange interaction scheme. We have shown that the insulating nature of the high symmetry phase of KO2 at high temperature (T) arises from the combined effect of the spin-orbit coupling and the strong Coulomb correlation of O 2p electrons. In contrast, for the low symmetry phase of KO2 at low T with the tilted O$_{2}^{-}$ molecular axes, the band gap and the orbital ordering are driven by the combined effects of the crystal-field and the strong Coulomb correlation. We have verified that the emergence of the O 2p ferro-orbital ordering is essential to achieve the observed AFM structure for KO2

Correlated Electronic Structures and the Phase Diagram of Hydrocarbon-based Superconductors

We have investigated correlated electronic structures and the phase diagram of electron-doped hydrocarbon molecular solids, based on the dynamical mean-field theory. We have found that the ground state of hydrocarbon-based superconductors such as electron-doped picene and coronene is a multi-band Fermi liquid, while that of non-superconducting electron-doped pentacene is a single-band Fermi liquid in the proximity of the metal-insulator transition. The size of the molecular orbital energy level splitting plays a key role in producing the superconductivity of electron-doped hydrocarbon solids. The multi-band nature of hydrocarbon solids would boost the superconductivity through the enhanced density of states at the Fermi level.X11910sciescopu

Two-dimensional charge distributions of the Δ\Delta baryon: Interpolation between the nonrelativistic and ultrarelativistic limit

We investigate how the charge distributions of both the unpolarized and transversely polarized $\Delta$ baryon change as the longitudinal momentum~($P_{z}$) of the $\Delta$ baryon increases from $P_{z}=0$ to $P_{z}=\infty$ in a Wigner phase-space perspective. When the $\Delta$ baryon is longitudinally polarized, its two-dimensional charge distribution is kept to be spherically symmetric with $P_{z}$ varied, whereas when the $\Delta$ baryon is transversely polarized along the $x$-axis, the quadrupole contribution emerges at the rest frame ($P_{z}=0$). When $P_{z}$ grows, the electric dipole and octupole moments are induced. The induced dipole moment dominates over other higher multipole contributions and governs the deformation of the charge distribution of the $\Delta$ baryon.Comment: 22 pages, 12 figure

Instanton effects on electromagnetic transitions of charmonia

We investigate the mass spectrum and electromagnetic transitions of charmonia, emphasizing the instanton effects on them. The heavy-quark potential consists of the Coulomb-like potential from one-gluon exchange and the linear confining potential. We introduce the nonperturbative heavy-quark potential derived from the instanton vacuum. We also consider the screened confining potential, which better describes the electromagnetic decays of higher excited states. Using this improved heavy-quark potential, we compute the mass spectrum and electromagnetic decays of the charmonia. Focusing on the instanton effects, we discuss the results compared with the experimental data and those from other works. The instanton effects are marginal on the electromagnetic decays of charmonia.Comment: 10 pages and 4 figures. The final version to be published in Progress of Theoretical and Experimental Physic