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Register a new userDoping dependence of thermopower and thermoelectricity in strongly correlated systems
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The search for semiconductors with high thermoelectric figure of merit has been greatly aided by theoretical modeling of electron and phonon transport, both in bulk materials and in nanocomposites. Recent experiments have studied thermoelectric transport in ``strongly correlated materials derived by doping Mott insulators, whose insulating behavior without doping results from electron-electron repulsion, rather than from band structure as in semiconductors. Here a unified theory of electrical and thermal transport in the atomic and ``Heikes limit is applied to understand recent transport experiments on sodium cobaltate and other doped Mott insulators at room temperature and above. For optimal electron filling, a broad class of narrow-bandwidth correlated materials are shown to have power factors (the electronic portion of the thermoelectric figure of merit) as high at and above room temperature as in the best semiconductors.
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Temperature dependence of thermopower in the multiorbital Hubbard model is studied by using the dynamical mean-field theory with the non-crossing approximation impurity solver. It is found that the Coulomb interaction, the Hund coupling, and the crystal filed splitting bring about non-monotonic temperature dependence of the thermopower, including its sign reversal. The implication of our theoretical results to some materials is discussed.
We review many-body effects, their microscopic origin, as well as their impact onto thermoelectricity in correlated narrow-gap semiconductors. Members of this class---such as FeSi and FeSb$_2$---display an unusual temperature dependence in various observables: insulating with large thermopowers at low temperatures, they turn bad metals at temperatures much smaller than the size of their gaps. This insulator-to-metal crossover is accompanied by spectral weight-transfers over large energies in the optical conductivity and by a gradual transition from activated to Curie-Weiss-like behaviour in the magnetic susceptibility. We show a retrospective of the understanding of these phenomena, discuss the relation to heavy-fermion Kondo insulators---such as Ce$_3$Bi$_4$Pt$_3$ for which we present new results---and propose a general classification of paramagnetic insulators. From the latter FeSi emerges as an orbital-selective Kondo insulator. Focussing on intermetallics such as silicides, antimonides, skutterudites, and Heusler compounds we showcase successes and challenges for the realistic simulation of transport properties in the presence of electronic correlations. Further, we advert to new avenues in which electronic correlations may contribute to the improvement of thermoelectric performance.
A number of recent experiments report the low-temperature thermopower $alpha$ and specific heat coefficients $gamma=C_V/T$ of strongly correlated electron systems. Describing the charge and heat transport in a thermoelectric by transport equations, and assuming that the charge current and the heat current densities are proportional to the number density of the charge carriers, we obtain a simple mean-field relationship between $alpha$ and the entropy density $cal S$ of the charge carriers. We discuss corrections to this mean-field formula and use results obtained for the periodic Anderson and the Falicov-Kimball models to explain the concentration (chemical pressure) and temperature dependence of $alpha/gamma T$ in EuCu$_2$(Ge$_{1-x}$Si$_x$)$_2$, CePt$_{1-x}$Ni$_x$, and YbIn$_{1-x}$Ag${_x}$Cu$_4$ intermetallic compounds. % We also show, using the poor mans mapping which approximates the periodic Anderson lattice by the single impurity Anderson model, that the seemingly complicated behavior of $alpha(T)$ can be explained in simple terms and that the temperature dependence of $alpha(T)$ at each doping level is consistent with the magnetic character of 4{it f} ions.
We calculate ground-state energies and density distributions of Hubbard superlattices characterized by periodic modulations of the on-site interaction and the on-site potential. Both density-matrix renormalization group and density-functional methods are employed and compared. We find that small variations in the on-site potential $v_i$ can simulate, cancel, or even overcompensate effects due to much larger variations in the on-site interaction $U_i$. Our findings highlight the importance of nanoscale spatial inhomogeneity in strongly correlated systems, and call for reexamination of model calculations assuming spatial homogeneity.
We introduce a new linear response method to study the lattice dynamics of materials with strong correlations. It is based on a combination of dynamical mean field theory of strongly correlated electrons and the local density functional theory of electronic structure of solids. We apply the method to study the phonon dispersions of a prototype Mott insulator NiO. Our results show overall much better agreement with experiment than the corresponding local density predictions.
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