Total Cluster Energy Calculation of Lithium Ion Conductors by the DV-Xα Method

Recently several programs for the total cluster energy calculation have been developing in the DV-Xα method. In this study, we have tried to calculate and compare total cluster energies of several diatomic molecules and model clusters of ionic conductors. The total cluster energies of diatomic molecules have minimum near the equilibrium atomic distance of each molecules though the absolute value of the total cluster energy were slightly different each other. In the case of the model cluster of the Li3N crystal, which is one of the typical Li ion conductors, we have obtained the energy change as a function of the site during the movement of a Li ion. The energy change with the movement of the Li ion along the conduction path was considerably smaller than along other paths, consistent with the results by the band calculation and experiments. The total cluster energy calculation method was enough useful for the discussion of the cluster energy

Dimensionality dependence of optical nonlinearity and relaxation dynamics in cuprates

Femtosecond pump-probe measurements find pronounced dimensionality dependence of the optical nonlinearity in cuprates. Although the coherent two-photon absorption (TPA) and linear absorption bands nearly overlap in both quasi-one and two-dimensional (1D and 2D) cuprates, the TPA coefficient is one order of magnitude smaller in 2D than in 1D. Furthermore, picosecond recovery of optical transparency is observed in 1D cuprates, while the recovery in 2D involves relaxation channels with a time scales of tens of picoseconds. The experimental results are interpreted within the two-band extended Hubbard model.Comment: 10 pages, 4 figure

Magneto-optics induced by the spin chirality in itinerant ferromagnet Nd2_2Mo2_2O7_7

It is demonstrated both theoretically and experimentally that the spin chirality associated with a noncoplanar spin configuration produces a magneto-optical effect. Numerical study of the two-band Hubbard model on a triangle cluster shows that the optical Hall conductivity $\sigma_{xy}(\omega)$ is proportional to the spin chirality. The detailed comparative experiments on pyrochlore-type molybdates $R_2$Mo$_2$O$_7$ with $R=$Nd (Ising-like moments) and $R=$Gd (Heisenberg-like ones) clearly distinguishes the two mechanisms, i.e., spin chirality and spin-orbit interactions. It is concluded that for $R$=Nd, $\sigma_{xy}(\omega)$ is dominated by the spin chirality for the dc ($\omega=0$) and the $d \to d$ incoherent intraband optical transitions between Mo atoms.Comment: 4 pages, 5 figures. submitted to Phys. Rev.

Ultrafast Photoinduced Formation of Metallic State in a Perovskite-type Manganite with Short Range Charge and Orbital Order

Femtosecond reflection spectroscopy was performed on a perovskite-type manganite, Gd0.55Sr0.45MnO3, with the short-range charge and orbital order (CO/OO). Immediately after the photoirradiation, a large increase of the reflectivity was detected in the mid-infrared region. The optical conductivity spectrum under photoirradiation obtained from the Kramers-Kronig analyses of the reflectivity changes demonstrates a formation of a metallic state. This suggests that ferromagnetic spin arrangements occur within the time resolution (ca. 200 fs) through the double exchange interaction, resulting in an ultrafast CO/OO to FM switching.Comment: 4 figure

Comment on "Origin of Giant Optical Nonlinearity in Charge-Transfer--Mott Insulators: A New Paradigm for Nonlinear Optics"

Comment on Phys. Rev. Lett. 86, 2086 (2001)Comment: 1 page, 1 eps figur

Anomalous Hall Effect and Magnetic Monopoles in Momentum-Space

Efforts to find the magnetic monopole in real space have been made in cosmic rays and in accelerators, but up to now there is no firm evidence for its existence due to the very heavy mass $\sim 10^{16}$GeV. However, we show that the magnetic monopole can appear in the crystal-momentum space of solids in the accessible low energy region ($\sim0.1-1$eV) in the context of the anomalous Hall effect. We report experimental results together with first-principles calculations on the ferromagnetic crystal SrRuO$_3$ that provide evidence for the magnetic monopole in the crystal-momentum space.Comment: 4 figures, the supporting-online-materails are include