arXiv subjects
Publications and source records attributed to Tetsuro Saso.
Starting from the quantum mechanics for $N$ particles, we show that we can directly derive the microcanonical ensemble average of the physical quantity $A$ by using only the long time average and the equal probability assumption for the equal energy states. The system is considered to be embedded in the outer world and we describe them in terms of the density matrix method.
Based on the recently proposed band model, the electronic specific heat of moderately heavy electron compound YbAl$_3$ are investigated. The band term of the Hamiltonian consists of three parts; conduction electrons described by the nearly free electron method, localized 4f electrons of Yb ions and the hybridization term between these electrons. Extracting several bands near the Fermi level, we reconstruct the low-energy effective Hamiltonian in order to consider the correlation effect, which is studied by using the self-consistent second order perturbation theory combined with local approximation. The temperature dependence of the specific heat $c_{\rm v}(T)$ is calculated as a function of temperature $T$ from the numerical derivative of the internal energy. Sommerfeld coefficient $γ$ is also calculated from the direct formula. The overall structure of $c_{\rm v}(T)/T$ is in quantitative agreement with the experimental results, which have the characteristic two-peak structures. They originate from the correlation effect and the structure of the non-interacting density of states, respectively. We show that our effective Hamiltonian yielding the realistic band structure may describe quantitatively heavy electron compounds with conduction bands composed of s- or p- electrons.
Magnetization and energy gap of Kondo insulator YbB_{12} are calculated theoretically based on the previously proposed tight-binding model composed of Yb 5d$ε$ and 4f $Γ_8$ 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.
In the analysis of the heavy electron systems, theoretical models with c-f hybridization gap are often used. We point out that such a gap does not exist and the simple picture with the hybridization gap is misleading in the metallic systems, and present a correct picture by explicitly constructing an effective band model of YbAl_3. Hamiltonian consists of a nearly free electron model for conduction bands which hybridize with localized f-electrons, and includes only a few parameters. Density of states, Sommerfeld coefficient, f-electron number and optical conductivity are calculated and compared with the band calculations and the experiments.
Magnetic properties under the external field are investigated in low-carrier two-band systems, which may explain the nontrivial phase boundary found in temperature vs. magnetic field diagram discovered in some materials, such as filled-skutterudite compound CeOs$_{4}$Sb$_{12}$. Analysis is made both for the periodic Anderson model with the small-dispersive $f$ band and the simplified two parabolic band model in the vicinity of the Fermi level. The magnetic susceptibilities are calculated by using the random phase approximation. It is shown that the maximum value of the magnetic susceptibility perpendicular to the external field is enhanced and yields the anomalous phase boundary. By applying the magnetic field, the phase boundary shifts to higher temperature region in the insulating state with a small band gap. On the other hand, the similar phase boundary also appears in the semi-metallic states, in which the structure of the density of states in the vicinity of the Fermi level and the finite temperature effect are essential.
Anomalous metal-insulator transition observed in filled skutterudite CeOs$_4$Sb$_{12}$ is investigated by constructing the effective tight-binding model with the Coulomb repulsion between f electrons. By using the mean field approximation, magnetic susceptibilities are calculated and the phase diagram is obtained. When the band structure has a semimetallic character with small electron and hole pockets at $Γ$ and H points, a spin density wave transition with the ordering vector $\mathbf{Q}=(1,0,0)$ occurs due to the nesting property of the Fermi surfaces. Magnetic field enhances this phase in accord with the experiments.
The filled-skutterudite compound CeRu$_4$Sb$_{12}$ shows a pseudo-gap structure in the optical conductivity spectra similar to the Kondo insulators, but metallic behavior below 80 K. The resistivity shows a large peak at 80 K, and the Seebeck coefficient is positive and also shows a large peak at nearly the same temperature. In order to explain all these features, a simplified tight-binding model, which captures the essential features of the band calculation, is proposed. Using this model and introducing the correlation effect within the framework of the dynamical mean field approximation and the iterative perturbation theory, the temperature dependences of the optical conductivity, resistivity and the Seebeck coefficient are calculated, which can explain the experiments.
We propose the mechanism for the magnetic-field-induced antiferromagnetic (AFM) state in a two-dimensional Hubbard model in the vicinity of the AFM quantum critical point (QCP), using the fluctuation-exchange (FLEX) approximation by taking the Zeeman energy due to the magnetic field $B$ into account. In the vicinity of the QCP, we find that the AFM correlation perpendicular to $B$ is enhanced, whereas that parallel to $B$ is reduced. This fact means that the finite magnetic field increases $T_N$, with the AFM order perpendicular to $B$. The increment in $T_N$ can be understood in terms of the reduction of both quantum and thermal fluctuations due to the magnetic field, which is caused by the self-energy effect within the FLEX approximation. The present study naturally explains the increment in $T_N$ in CeRhIn_5 under the magnetic field found recently.
A simple tight-binding model is constructed for the description of the electronic structure of some Ce-based filled skutterudite compounds showing an energy gap or pseudogap behavior. Assuming band-diagonal electron interactions on this tight-binding model, the optical conductivity spectrum is calculated by applying the second-order self-consistent perturbation theory to treat the electron correlation. The correlation effect is found to be of great importance on the description of the temperature dependence of the optical conductivity. The rapid disappearance of an optical gap with increasing temperature is obtained as observed in the optical experiment for Ce-based filled-skutterudite compounds.
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.
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$ε$ and 4f $Γ_8$ orbitals on Yb atoms and the nearest neighbor $σ$-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$_{12}$.
The two-particle-self-consistent theory is applied to the single-impurity Anderson model. It is found that it cannot reproduce the small energy scale in the strong correlation limit. A modified scheme to overcome this difficulty is proposed by introducing an appropriate vertex correction explicitly. Using the same vertex correction, the self-energy is investigated, and it is found that under certain assumptions it reproduces the result of the modified perturbation theory which interpolates the weak and the strong correlation limits.
The two-band Hubbard model with the density of states obtained from the band calculation is applied for FeSi, which is suggested to be a Kondo insulator or a correlated band insulator. Using this model, the correlation effects on FeSi are investigated in terms of the self-consistent second-order perturbation theory combined with the local approximation. The calculated optical conductivity spectrum reproduces the experiments by Damascelli et al. semiquantitatively and the specific heat explains the anomalous contribution at about 250 K observed in FeSi. Inclusion of the spin fluctuation and the extension to the case of strong correlation are also discussed.
A new approach is proposed which encompasses the dynamical mean field theory (DMFT) for strongly correlated electron systems and the self-consistent renormalization (SCR) theory of spin fluctuations. The latter is incorporated into DMFT as a $O(1/d)$ correction, where $d$ is the spatial dimensionality, but in a phenomenological way. The DMFT is completely recovered when the effect of spin fluctuation is omitted, whereas the properties at the quantum critical point (QCP) is the same as the SCR theory. An example of calculation is presented for the single band Hubbard model and the non-Fermi liquid behavior is demonstrated at QCP.
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.
Linear conductance through a quantum dot is calculated under a finite magnetic field using the modified perturbation theory. The method is based on the second-order perturbation theory with respect to the Coulomb repulsion, but the self-energy is modified to reproduce the correct atomic limit and to fulfill the Friedel sum rule exactly. Although this method is applicable only to zero temperature in a strict sense, it is approximately extended to finite temperatures. It is found that the conductance near electron-hole symmetry is suppressed by the application of the magnetic field at low temperatures. Positive magnetoconductance is observed in the case of large electron-hole asymmetry.
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.
In order to study the effects of strong magnetic field on Kondo insulators, we calculate magnetization curves and single-particle excitation spectra of the periodic Anderson model at half-filling under finite magnetic field by using the self-consistent second-order perturbation theory combined with the local approximation which becomes exact in the limit of infinite spatial dimensions. Without magnetic field, the system behaves as an insulator with an energy gap, describing the Kondo insulators. By applying magnetic field to f-electrons, we found that the energy gap closes and the first order transition from insulator to metal takes place at a critical field $H_c$. The magnetization curve shows a jump at $H_c$. These are consistent with our previous study in terms of the exact diagonalization. Relationship to the experiments on YbB$_{12}$ and some other Kondo insulators is discussed.