Thermoelectric properties of organic charge transfer salts from first-principle investigations: Role of molecular packing and triiodide anions

The potency of charge transfer (CT) salts in thermoelectric (TE) applications based on (5-CNB-EDT-TTF)4I3 is systematically explored by first-principles calculations combined with Boltzmann transport theory and deformation potential theory, focusing...

Quantum Anomalies (in) Matter

Over the last decade it has bee realized that triangle anomalies give rise to dissipationless transport phenomena in hot and dense relativistic matter. I will review anomalous transport theory and then discuss its applications to the quark gluon plasma and the electronics of Weyl semimetals. Finally I briefly discuss the absence of genuine chiral torsional transport.

Symbolic Computation Applied to Cauchy Type Singular Integrals

The development of operator theory is stimulated by the need to solve problems emerging from several fields in mathematics and physics. At the present time, this theory has wide applications in the study of non-linear differential equations, in linear transport theory, in the theory of diffraction of acoustic and electromagnetic waves, in the theory of scattering and of inverse scattering, among others. In our work, we use the computer algebra system Mathematica to implement, for the first time on a computer, analytical algorithms developed by us and others within operator theory. The main goal of this paper is to present new operator theory algorithms related to Cauchy type singular integrals, defined in the unit circle. The design of these algorithms was focused on the possibility of implementing on a computer all the extensive symbolic and numeric calculations present in the algorithms. Several nontrivial examples computed with the algorithms are presented. The corresponding source code of the algorithms has been made available as a supplement to the online edition of this article.

Thermoelectric performance of XI2 (X = Ge, Sn, Pb) bilayers

We study the thermal and electronic transport properties as well as the TE performance of three two-dimensional XI2 (X = Ge, Sn, Pb) bilayers using density functional theory and Boltzmann transport theory. We compared the lattice thermal conductivity, electrical conductivity, Seebeck coefficient, and dimensionless figure of merit (ZT) for the XI2 monolayers and bilayers. Our results show that the lattice thermal conductivity at room temperature for the bilayers is as low as ~1.1-1.7 Wm-1K-1, which is about 1.6 times as large as the monolayers for all the three materials. Electronic structure calculations show that all the XI2 bilayers are indirect-gap semiconductors with the band gap values between 1.84 eV and 1.96 eV at PBE level, which is similar as the corresponding monolayers. The calculated results of ZT show that the bilayer structures display much less direction dependent TE efficiency and have much larger n-type ZT values compared with the monolayers. The dramatic difference between the monolayer and bilayer indicates that the inter-layer interaction plays an important role in the TE performance of XI2, which provides the tunability on their TE characteristics.

Ab-initio study of mechanical and thermoelectric properties of topological semimetal: LaAuPb

Heusler compounds are a tuneable class of material with a cubic crystal structure that can serve as a platform to study the topological phase of a material. These materials have numerous technological and scientific applications. So, in the present work, the mechanical, thermodynamical, and thermoelectric properties of LaAuPb in the topological phase have been reported by using density functional theory and Boltzmann transport theory. LaAuPb is mechanically stable, and the Poisson ratio reveals its ductile nature. The specific heat of the proposed compound at room temperature is 73.94 J K-1 mol-1 at constant volume. Debye’s temperature is estimated to be 188.64K. Moreover, the lattice thermal conductivity of the compound is 14.64 W/mK and 3.66 W/mK at 300K and 1200K, respectively. Good thermoelectric response of LaAuPb can be confirmed by its high value of the figure of merit (0.46) at 1200K. Hence, it is a potential material for thermoelectric applications. This work will help future researchers to better understand the stability, nature and behaviour of LaAuPb in material fabrication.

Combining Models of Root-Zone Hydrology and Geoelectrical Measurements: Recent Advances and Future Prospects

Recent advances in measuring and modeling root water uptake along with refined electrical petrophysical models may help fill the existing gap in hydrological root model parametrization. In this paper, we discuss the choices to be made to combine root-zone hydrology and geoelectrical data with the aim of characterizing the active root zone. For each model and observation type we discuss sources of uncertainty and how they are commonly addressed in a stochastic inversion framework. We point out different degrees of integration in the existing hydrogeophysical approaches to parametrize models of root-zone hydrology. This paper aims at giving emphasis to stochastic approaches, in particular to Data Assimilation (DA) schemes, that are generally identified as the best way to combine geoelectrical data with Root Water Uptake (RWU) models. In addition, the study points out a more suitable objective function taken from the optimal transport theory that better captures complex geometry of root systems. Another pathway for improvement of geoelectrical data integration into RWU models using DA relies on the use of stem based methods as a leverage to introduce more extensive root knowledge into RWU macroscopic hydrological models.

Perpendicular Diffusion of Energetic Particles: A Complete Analytical Theory

Over the past two decades scientists have significantly improved our understanding of the transport of energetic particles across a mean magnetic field. Due to test-particle simulations, as well as powerful nonlinear analytical tools, our understanding of this type of transport is almost complete. However, previously developed nonlinear analytical theories do not always agree perfectly with simulations. Therefore, a correction factor a 2 was incorporated into such theories with the aim to balance out inaccuracies. In this paper a new analytical theory for perpendicular transport is presented. This theory contains the previously developed unified nonlinear transport theory, the most advanced theory to date, in the limit of small Kubo number turbulence. New results have been obtained for two-dimensional turbulence. In this case, the new theory describes perpendicular diffusion as a process that is sub-diffusive while particles follow magnetic field lines. Diffusion is restored as soon as the turbulence transverse complexity becomes important. For long parallel mean-free paths, one finds that the perpendicular diffusion coefficient is a reduced field line random walk limit. For short parallel mean-free paths, on the other hand, one gets a hybrid diffusion coefficient that is a mixture of collisionless Rechester & Rosenbluth and fluid limits. Overall, the new analytical theory developed in the current paper is in agreement with heuristic arguments. Furthermore, the new theory agrees almost perfectly with previously performed test-particle simulations without the need of the aforementioned correction factor a 2 or any other free parameter.