Optical conductivity of the Kondo insulator YbB_12: Gap formation and low-energy excitations

Optical reflectivity experiments have been conducted on single crystals of the Kondo insulator YbB_12 in order to obtain its optical conductivity, \sigma(\omega). Upon cooling below 70 K, a strong supression of \sigma(\omega) is seen in the far-infrared region, indicating the opening of an energy gap of ~ 25 meV. This gap development is coincident with a rapid decrease in the magnetic susceptibility, which shows that the gap opening has significant influence on magnetic properties. A narrow, asymmetric peak is observed at ~40 meV in \sigma(\omega), which is attributed to optical transitions between the Yb 4f-derived states across the gap. In addition, a broad peak is observed at ~0.25 eV. This peak is attributed to transitions between Yb 4f-derived states and p-d band, and is reminiscent of similar peaks previously observed for rare-earth hexaborides.Comment: 4 pages, 4 figure

Excitonic Bound State in the Extended Anderson Model with c-f Coulomb Interaction

The Anderson model with the Coulomb interaction between the local and conduction electrons is studied in the semiconducting phase. Based on a perturbation theory from the atomic limit, leading contributions for the c-f Coulomb interaction are incorporated as a vertex correction to hybridization. An analytical solution shows that the effective attraction in the intermediate states leads to a bound state localized at the local electron site. Self-consistent equations are constructed as an extension of the non-crossing approximation (NCA) to include the vertex part yielding the bound state. A numerical calculation demonstrates the excitonic bound state inside the semiconducting gap for single-particle excitations, and a discontinuity at the gap edge for magnetic excitations.Comment: 15 pages, 20 figures, submitted to J. Phys. Soc. Jp

Insulator-to-metal transition in Kondo insulators under strong magnetic field

Magnetization curve and changes of the single-particle excitation spectra by magnetic field are calculated for the periodic Anderson model at half-filling in infinite spatial dimension by using the exact diagonalization method. It is found that the field-induced insulator-to-metal transition occurs at a critical field $H_c$, which is of the order of the single ion Kondo temperature. The transition is of first order, but could be of second order in the infinite system size limit. These results are compared with the experiments on the Kondo insulator YbB$_{12}$.Comment: 11 pages, REVTEX, no figures; 7 figures available on request; To appear in Phys. Rev. B, Mar.15, 199

Theory for Magnetic Anisotropy of Field-Induced Insulator-to-Metal Transition in Cubic Kondo Insulator YbB_{12}

Magnetization and energy gap of Kondo insulator YbB_{12} are calculated theoretically based on the previously proposed tight-binding model composed of Yb 5d$\epsilon$ and 4f $\Gamma_8$ orbitals. It is found that magnetization curves are almost isotropic, naturally expected from the cubic symmetry, but that the gap-closing field has an anisotropy: the gap closes faster for the field in (100) direction than in (110) and (111) directions, in accord with the experiments. This is qualitatively understood by considering the maximal eigenvalues of the total angular momentum operators projected on each direction of the magnetic field. But the numerical calculation based on the band model yields better agreement with the experiment.Comment: 4 pages, 4 figures, to appear in J. Phys. Soc. Jp

Formation Mechanism of Hybridization Gap in Kondo Insulators based on a Realistic Band Model and Application to YbB12_{12}

A new LDA+U band calculation is performed on the Kondo insulator material YbB$_{12}$ and an energy gap of about 0.001Ryd is obtained. Based on this, a simple tight-binding model with 5d$\epsilon$ and 4f $\Gamma_8$ orbitals on Yb atoms and the nearest neighbor $\sigma$-bonds between them is constructed with a good agreement to the above the LDA+U calculation near the gap. The density of states is also calculated and the shape is found to be very asymmetric with respect to the gap. A formation mechanism of the gap is clarified for the first time in a realistic situation with the orbital degeneracies in both conduction bands and the f states. This model can be a useful starting point for incorporating the strong correlation effect, and for understanding all the thermal, thermoelectric, transport and magnetic properties of YbB$_{12}$.Comment: 15 pages, 15 figures, to appear in J. Phys. Soc. Jpn. Vol. 72 No. 5 (2003

Indirect and direct energy gaps in the Kondo semiconductor YbB12

Optical conductivity [$\sigma(\omega)$] of the Kondo semiconductor YbB$_{12}$ has been measured over wide ranges of temperature ($T$=8$-$690 K) and photon energy ($\hbar \omega \geq$ 1.3 meV). The $\sigma(\omega)$ data reveal the entire crossover of YbB$_{12}$ from a metallic electronic structure at high $T$ into a semiconducting one at low $T$. Associated with the gap development in $\sigma(\omega)$, a clear onset is newly found at $\hbar\omega$=15 meV for $T \leq$ 20 K. The onset energy is identified as the gap width of YbB$_{12}$ appearing in $\sigma(\omega)$. This gap in \sigma(\omega)$is interpreted as the indirect gap, which has been predicted in the band model of Kondo semiconductor. On the other hand, the strong mid-infrared (mIR) peak observed in$\sigma(\omega)$ is interpreted as arising from the direct gap. The absorption coefficient around the onset and the mIR peak indeed show characteristic energy dependences expected for indirect and direct optical transitions in conventional semiconductors.Comment: 4 pages, 3 figures, submitted to J. Phys. Soc. Jp

Thermal and Dynamical Properties of the Two-band Hubbard Model Compared with FeSi

We study the two-band Hubbard model introduced by Fu and Doniach as a model for FeSi which is suggested to be a Kondo insulator. Using the self-consistent second-order perturbation theory combined with the local approximation which becomes exact in the limit of infinite dimensions, we calculate the specific heat, the spin susceptibility and the dynamical conductivity and point out that the reduction of the energy gap due to correlation is not significant in contrast to the previous calculation. It is also demonstrated that the gap at low temperatures in the optical conductivity is filled up at a rather low temperature than the gap size, which is consistent with the experiment.Comment: 6 pages, LaTeX, 7 PS figures included, uses RevTe

Magnetocrystalline Anisotropy in a Single Crystal of CeNiGe2

We report measurements on single crystals of orthorhombic CeNiGe2, which is found to exhibit highly anisotropic magnetic and transport properties. The magnetization ratio M(H//b)/M(H^b) at 2 K is observed to be about 18 at 4 T and the electrical resistivity ratio r//b/r^b is about 70 at room temperature. It is confirmed that CeNiGe2 undergoes two-step antiferromagnetic transition at 4 and 3 K, as reported for polycrystalline samples. The application of magnetic field along the b axis (the easy magnetization axis) stabilizes a ferromagnetic correlation between the Ce ions and enhances the hopping of carriers. This results in large negative magnetoresistance along the b axis.Comment: 24 pages, including 9 figure

Calculation of Optical Conductivity of YbB12_{12} using Realistic Tight-Binding Model

Based on the previously reported tight-binding model fitted to the LDA+U band calculation, optical conductivity of the prototypical Kondo insulator YbB$_{12}$ is calculated theoretically. Many-body effects are taken into account by the self-consistent second order perturbation theory. The gross shape of the optical conductivity observed in experiments are well described by the present calculation, including their temperature-dependences.Comment: 6 pages, 7 figures, use jpsj2.cls, to appear in J. Phys. Soc. Jpn. Vol.73, No.10 (2004

Correlation Effects on Optical Conductivity of FeSi

Effects of electron correlation in FeSi are studied in terms of the two-band Hubbard model with the density of states obtained from the band calculation. Using the self-consistent second-order perturbation theory combined with the local approximation, the correlation effects are investigated on the density of states and the optical conductivity spectrum, which are found to reproduce the experiments done by Damascelli et al. semiquantitatively. It is also found that the peak at the gap edge shifts to lower energy region by correlation effects, as is seen in the experiments.Comment: 4 pages, 3 figure