Magnetic Ordering and Superconductivity in the RE2_2Ir3_3Ge5_5 (RE = Y, La-Tm, Lu) System

We find that the compounds for RE = Y, La-Dy, crystallize in the tetragonal Ibam (U$_2$Co$_3$Si$_5$ type) structure whereas the compounds for RE = Er-Lu, crystallize in a new orthorhombic structure with a space group Pmmn. Samples of Ho$_2$Ir$_3$Ge$_5$ were always found to be multiphase. The compounds for RE = Y to Dy which adopt the Ibam type structure show a metallic resistivity whereas the compounds with RE = Er, Tm and Lu show an anomalous behavior in the resistivity with a semiconducting increase in $\rho$ as we go down in temperature from 300K. Interestingly we had earlier found a positive temperature coefficient of resistivity for the Yb sample in the same temperature range. We will compare this behavior with similar observations in the compounds RE$_3$Ru$_4$Ge$_{13}$ and REBiPt. La$_2$Ir$_3$Ge$_5$ and Y$_2$Ir$_3$Ge$_5$ show bulk superconductivity below 1.8K and 2.5K respectively. Our results confirm that Ce$_2$Ir$_3$Ge$_5$ shows a Kondo lattice behavior and undergoes antiferromagnetic ordering below 8.5K. Most of the other compounds containing magnetic rare-earth elements undergo a single antiferromagnetic transition at low temperatures (T$\leq$12K) while Gd$_2$Ir$_3$Ge$_5$, Dy$_2$Ir$_3$Ge$_5$ and Nd$_2$Ir$_3$Ge$_5$ show multiple transitions. The T$_N$'s for most of the compounds roughly scale with the de Gennes factor. which suggests that the chief mechanism of interaction leading to the magnetic ordering of the magnetic moments may be the RKKY interaction.Comment: 25 pages, 16 figure

Unusual Ground State Properties of the Kondo-Lattice Compound Yb2Ir3Ge5

We report sample preparation, structure, electrical resistivity, magnetic susceptibility and heat capacity studies of a new compound Yb$_2$Ir$_3$Ge$_5$. We find that this compound crystallizes in an orthorhombic structure with a space group PMMN unlike the compound Ce$_2$Ir$_3$Ge$_5$ which crystallizes in the tetragonal IBAM (U$_2$Co$_3$Si$_5$ type) structure. Our resistivity measurements indicate that the compound Yb$_2$Ir$_3$Ge$_5$ behaves like a typical Kondo lattice system with no ordering down to 0.4 K. However, a Curie-Weiss fit of the inverse magnetic susceptibility above 100 K gives an effective moment of only 3.66 $\mu$$_B$ which is considerably less than the theoretical value of 4.54 $\mu$$_B$ for magnetic Yb$^3+$ ions. The value of $\theta_{P}$ = -15.19 K is also considerably higher indicating the presence of strong hybridization. An upturn in the low temperature heat capacity gives an indication that the system may order magnetically just below the lowest temperature of our heat capacity measurements (0.4 K). The structure contains two sites for Yb ions and the present investigation suggests that Yb may be trivalent in one site while it may be significantly lower (close to divalent) in the other.Comment: 9 pages, 4 figures. submitted to Phys. Rev.

Antiferromagnetic ordering in the Kondo lattice system Yb2_2Fe3_3Si5_5

Compounds belonging to the R$_2$Fe$_3$Si$_5$ series exhibit unusual superconducting and magnetic properties. Although a number of studies have been made on the first reentrant antiferromagnet superconductor Tm$_2$Fe$_3$Si$_5$, the physical properties of Yb$_2$Fe$_3$Si$_5$ are largely unexplored. In this work, we attempt to provide a comprehensive study of bulk properties such as, resistivity, susceptibility and heat-capacity of a well characterized polycrystalline Yb$_2$Fe$_3$Si$_5$. Our measurements indicate that Yb$^{3+}$ moments order antiferromagnetically below 1.7 K. Moreover, the system behaves as a Kondo lattice with large Sommerfeld coefficient ($\gamma$) of 0.5~J/Yb mol K$^{2}$ at 0.3 K, which is well below T$_N$. The absence of superconductivity in Yb$_2$Fe$_3$Si$_5$ down to 0.3 K at ambient pressure is attributed to the presence of the Kondo effect.Comment: 10 pages, 3 figures, tex document. A fuller version has appeared in PRB. Here we have omitted the figures showing the crystal structure and the fitting of the X-ray pattern. Also the table with the lattice parameters obtained from fitting has been remove

From thermal rectifiers to thermoelectric devices

We discuss thermal rectification and thermoelectric energy conversion from the perspective of nonequilibrium statistical mechanics and dynamical systems theory. After preliminary considerations on the dynamical foundations of the phenomenological Fourier law in classical and quantum mechanics, we illustrate ways to control the phononic heat flow and design thermal diodes. Finally, we consider the coupled transport of heat and charge and discuss several general mechanisms for optimizing the figure of merit of thermoelectric efficiency.Comment: 42 pages, 22 figures, review paper, to appear in the Springer Lecture Notes in Physics volume "Thermal transport in low dimensions: from statistical physics to nanoscale heat transfer" (S. Lepri ed.

Global sensitivity analysis of stochastic computer models with joint metamodels

The global sensitivity analysis method used to quantify the influence of uncertain input variables on the variability in numerical model responses has already been applied to deterministic computer codes; deterministic means here that the same set of input variables gives always the same output value. This paper proposes a global sensitivity analysis methodology for stochastic computer codes, for which the result of each code run is itself random. The framework of the joint modeling of the mean and dispersion of heteroscedastic data is used. To deal with the complexity of computer experiment outputs, nonparametric joint models are discussed and a new Gaussian process-based joint model is proposed. The relevance of these models is analyzed based upon two case studies. Results show that the joint modeling approach yields accurate sensitivity index estimatiors even when heteroscedasticity is strong

First-principles quantum transport modeling of thermoelectricity in single-molecule nanojunctions with graphene nanoribbon electrodes

We overview nonequilibrium Green function combined with density functional theory (NEGF-DFT) modeling of independent electron and phonon transport in nanojunctions with applications focused on a new class of thermoelectric devices where a single molecule is attached to two metallic zigzag graphene nanoribbons (ZGNRs) via highly transparent contacts. Such contacts make possible injection of evanescent wavefunctions from ZGNRs, so that their overlap within the molecular region generates a peak in the electronic transmission. Additionally, the spatial symmetry properties of the transverse propagating states in the ZGNR electrodes suppress hole-like contributions to the thermopower. Thus optimized thermopower, together with diminished phonon conductance through a ZGNR/molecule/ZGNR inhomogeneous structure, yields the thermoelectric figure of merit ZT~0.5 at room temperature and 0.5<ZT<2.5 below liquid nitrogen temperature. The reliance on evanescent mode transport and symmetry of propagating states in the electrodes makes the electronic-transport-determined power factor in this class of devices largely insensitive to the type of sufficiently short conjugated organic molecule, which we demonstrate by showing that both 18-annulene and C10 molecule sandwiched by the two ZGNR electrodes yield similar thermopower. Thus, one can search for molecules that will further reduce the phonon thermal conductance (in the denominator of ZT) while keeping the electronic power factor (in the nominator of ZT) optimized. We also show how often employed Brenner empirical interatomic potential for hydrocarbon systems fails to describe phonon transport in our single-molecule nanojunctions when contrasted with first-principles results obtained via NEGF-DFT methodology.Comment: 20 pages, 6 figures; mini-review article prepared for the special issue of the Journal of Computational Electronics on "Simulation of Thermal, Thermoelectric, and Electrothermal Phenomena in Nanostructures", edited by I. Knezevic and Z. Aksamij

Compatibility

This chapter analyzes the potential and the limitations of the compatibility approach, and discusses the new Thomson cooler concept. It gives an overview on the fundamental results of the TE generator and cooler, including a discussion on compatibility from the perspective of variational calculus. A particular focus is on the role of ideal self-compatibility, that is, adjusting compatibility locally at any position along a thermoelectric leg to achieve maximum efficiency of a TEG and maximum COP of a TEC. Further, the chapter discusses maximum power output from a TEG in connection with power-related compatibility. In particular, it focuses on discussing the cooling limit of a Thomson cooler, where the Thomson effect is a more significant thermoelectric effect than the Peltier effect. Also, noncontinuously graded (i.e., segmented) elements are summarized under the topic of functionally graded materials