Effects of electronic correlations and disorder on the thermopower of NaxCoO2

For the thermoelectric properties of NaxCoO2, we analyze the effect of local Coulomb interaction and (disordered) potential differences for Co-sites with adjacent Na-ion or vacancy. The disorder potential alone increases the resistivity and reduces the thermopower, while the Coulomb interaction alone leads only to minor changes compared to the one-particle picture of the local density approximation. Only combined, these two terms give rise to a substantial increase of the thermopower: the number of (quasi-)electrons around the Fermi level is much more suppressed than that of the (quasi-)holes. Hence, there is a particle-hole imbalance acting in the same direction as a similar imbalance for the group velocities. Together, this interplay results in a large positive thermopower. Introducing a thermoelectric spectral density, we located the energies and momenta regions most relevant for the thermopower and changes thereof.Comment: 23 pages, 27 figures, accepted at PR

Coexisting Kondo singlet state with antiferromagnetic long-range order: A possible ground state for Kondo insulators

The ground-state phase diagram of a half-filled anisotropic Kondo lattice model is calculated within a mean-field theory. For small transverse exchange coupling $J_{\perp}<J_{\perp c1}$, the ground state shows an antiferromagnetic long-range order with finite staggered magnetizations of both localized spins and conduction electrons. When $J_{\perp}>J_{\perp c2}$, the long-range order is destroyed and the system is in a disordered Kondo singlet state with a hybridization gap. Both ground states can describe the low-temperature phases of Kondo insulating compounds. Between these two distinct phases, there may be a coexistent regime as a result of the balance between local Kondo screening and magnetic interactions.Comment: four pages, Revtex, one figure; to be published in Phys. Rev. B, 1 July issue, 200

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

Evolution of spectral function in a doped Mott insulator : surface vs. bulk contributions

We study the evolution of the spectral function with progressive hole doping in a Mott insulator, $La_{1-x}Ca_xVO_3$ with $x$ = 0.0 - 0.5. The spectral features indicate a bulk-to-surface metal-insulator transition in this system. Doping dependent changes in the bulk electronic structure are shown to be incompatible with existing theoretical predictions. An empirical description based on the single parameter, $U/W$, is shown to describe consistently the spectral evolution.Comment: Revtex, 4 pages, 3 postscript figures. To appear in Phys. Rev. Let

Zero-temperature magnetism in the periodic Anderson model in the limit of large dimensions

We study the magnetism in the periodic Anderson model in the limit of large dimensions by mapping the lattice problem into an equivalent local impurity self-consistent model. Through a recently introduced algorithm based on the exact diagonalization of an effective cluster hamiltonian, we obtain solutions with and without magnetic order in the half-filled case. We find the exact AFM-PM phase boundary which is shown to be of $2^{nd}$ order and obeys $\frac{V^2}{U} \approx const.$ We calculate the local staggered moments and the density of states to gain insights on the behavior of the AFM state as it evolves from itinerant to a local-moment magnetic regimeComment: 9 pages + 9 figures, to appear in Phys. Rev. B, 1 Sept. 1995 issu

Pseudogap Formation and Heavy Carrier Dynamics in Intermediate Valence YbAl3

Infrared optical conductivity [$\sigma(\omega)$] of the intermediate valence compound YbAl$_3$ has been measured at temperatures 8 K $\leq T \leq$ 690 K to study its microscopic electronic structures. Despite the highly metallic characters of YbAl$_3$, $\sigma(\omega)$ exhibits a clear pseudogap (strong depletion of spectral weight) of about 60 meV below 40 K. It also shows a strong mid-infrared peak centered at $\sim$ 0.25 eV. Energy-dependent effective mass and scattering rate of the carriers obtained from the data indicate the formation of a heavy-mass Fermi liquid state. These characteristic results are discussed in terms of the hybridization states between the Yb 4$f$ and the conduction electrons. It is argued, in particular, that the pseudogap and the mid-infrared peak result from the indirect and the direct gaps, respectively, within the hybridization state. band.Comment: 4 pages, 4 figures, submitted to J. Phys. Soc. Jp

Doping induced metal-insulator transition in two-dimensional Hubbard, t−Ut-U, and extended Hubbard, t−U−Wt-U-W, models

We show numerically that the nature of the doping induced metal-insulator transition in the two-dimensional Hubbard model is radically altered by the inclusion of a term, $W$, which depends upon a square of a single-particle nearest-neighbor hopping. This result is reached by computing the localization length, $\xi_l$, in the insulating state. At finite values of $W$ we find results consistent with $\xi_l \sim | \mu - \mu_c|^{- 1/2}$ where $\mu_c$ is the critical chemical potential. In contrast, $\xi_l \sim | \mu - \mu_c|^{-1/4}$ for the Hubbard model. At finite values of $W$, the presented numerical results imply that doping the antiferromagnetic Mott insulator leads to a $d_{x^2 - y ^2}$ superconductor.Comment: 19 pages (latex) including 7 figures in encapsulated postscript format. Submitted for publication in Phys. Rev.

The RKKY interactions and the Mott Transition

A two-site cluster generalization of the Hubbard model in large dimensions is examined in order to study the role of short-range spin correlations near the metal-insulator transition (MIT). The model is mapped to a two-impurity Kondo-Anderson model in a self-consistently determined bath, making it possible to directly address the competition between the Kondo effect and RKKY interactions in a lattice context. Our results indicate that the RKKY interactions lead to qualitative modifications of the MIT scenario even in the absence of long range antiferromagnetic ordering.Comment: 10 pages, 10 figures; to appear in Phys. Rev. B (1999

Anomalous low doping phase of the Hubbard model

We present results of a systematic Quantum-Monte-Carlo study for the single-band Hubbard model. Thereby we evaluated single-particle spectra (PES & IPES), two-particle spectra (spin & density correlation functions), and the dynamical correlation function of suitably defined diagnostic operators, all as a function of temperature and hole doping. The results allow to identify different physical regimes. Near half-filling we find an anomalous `Hubbard-I phase', where the band structure is, up to some minor modifications, consistent with the Hubbard-I predictions. At lower temperatures, where the spin response becomes sharp, additional dispersionless `bands' emerge due to the dressing of electrons/holes with spin excitatons. We present a simple phenomenological fit which reproduces the band structure of the insulator quantitatively. The Fermi surface volume in the low doping phase, as derived from the single-particle spectral function, is not consistent with the Luttinger theorem, but qualitatively in agreement with the predictions of the Hubbard-I approximation. The anomalous phase extends up to a hole concentration of 15%, i.e. the underdoped region in the phase diagram of high-T_c superconductors. We also investigate the nature of the magnetic ordering transition in the single particle spectra. We show that the transition to an SDW-like band structure is not accomplished by the formation of any resolvable `precursor bands', but rather by a (spectroscopically invisible) band of spin 3/2 quasiparticles. We discuss implications for the `remnant Fermi surface' in insulating cuprate compounds and the shadow bands in the doped materials.Comment: RevTex-file, 20 PRB pages, 16 figures included partially as gif. A full ps-version including ps-figures can be found at http://theorie.physik.uni-wuerzburg.de/~eder/condmat.ps.gz Hardcopies of figures (or the entire manuscript) can also be obtained by e-mail request to: [email protected]

Charge and Spin Structures of a dx2−y2d_{x^2 - y^2} Superconductor in the Proximity of an Antiferromagnetic Mott Insulator

To the Hubbard model on a square lattice we add an interaction, $W$, which depends upon the square of a near-neighbor hopping. We use zero temperature quantum Monte Carlo simulations on lattice sizes up to $16 \times 16$, to show that at half-filling and constant value of the Hubbard repulsion, the interaction $W$ triggers a quantum transition between an antiferromagnetic Mott insulator and a $d_{x^2 -y^2}$ superconductor. With a combination of finite temperature quantum Monte Carlo simulations and the Maximum Entropy method, we study spin and charge degrees of freedom in the superconducting state. We give numerical evidence for the occurrence of a finite temperature Kosterlitz-Thouless transition to the $d_{x^2 -y^2}$ superconducting state. Above and below the Kosterlitz-Thouless transition temperature, $T_{KT}$, we compute the one-electron density of states, $N(\omega)$, the spin relaxation rate $1/T_1$, as well as the imaginary and real part of the spin susceptibility $\chi(\vec{q},\omega)$. The spin dynamics are characterized by the vanishing of $1/T_1$ and divergence of $Re \chi(\vec{q} = (\pi,\pi), \omega = 0)$ in the low temperature limit. As $T_{KT}$ is approached $N(\omega)$ develops a pseudo-gap feature and below $T_{KT}$ $Im \chi(\vec{q} = (\pi,\pi), \omega)$ shows a peak at finite frequency.Comment: 46 pages (latex) including 14 figures in encapsulated postscript format. Submitted for publication in Phys. Rev.