Related papers: Electronic thermal conductivity as derived by dens…
In this work, we have studied the electronic structure of a promising thermoelectric half-Heusler FeVSb using FP-LAPW method and SCAN meta-GGA including spin-orbit coupling. Using the obtained electronic structure and transport calculations…
The mechanisms causing the reduction in lattice thermal conductivity in highly P- and B-doped Si are looked into in detail. Scattering rates of phonons by point defects, as well as by electrons, are calculated from first principles. Lattice…
These compounds have long been known as promising thermoelectric materials. Recently it was revealed, that they also have unconventional electronic topology. This renewed interest to the investigation of their transport properties. In order…
Thermal conductivity of superconducting MgB2 was studied in both the superconducting and the normal state region. The latter is almost equally determined by the electronic - and the lattice contribution to the total thermal conductivity. In…
Thermal transport at short length and time scales inherently constitutes a nonlocal relation between heat flux and temperature gradient, but this is rarely addressed explicitly. Here, we present a formalism that enables detailed…
Using first-principles density-functional theory calculations, we predict the potential for unprecedented thermoelectric efficiency $zT=5$ at 800 K in $n$-type Ba$_{2}$BiAu full-Heusler compound. Such a high efficiency arises from an…
Materials based on cubic tetrahedrites (Cu$_{12}$Sb$_{4}$S$_{13}$) are useful thermoelectrics with unusual thermal and electrical transport properties, such as very low and nearly temperature-independent lattice thermal conductivity…
Measurements of thermal conductivity (kappa) vs temperature are reported for a series of Ca_{1-x} La_x MnO_3(0 <= x <= 0.2) specimens. For the undoped (x=0), G-type antiferromagnetic compound a large enhancement of kappa below the Neel…
Tungsten diselenide (WSe2) emerges as a promising thermoelectric (TE) candidate due to its high thermopower (S), cost-effectiveness, and environmentally friendly characteristics. However, pristine WSe2 exhibits limited electrical…
We perform an ab initio computational investigation of the electronic and thermoelectric transport properties of one of the best performance half-Heusler (HH) alloys, NbFeSb. We use Boltzmann Transport equation while taking into account the…
The temperature dependences of the plasma frequency, superfluid density and London penetration depth were determined from terahertz spectra of conductivity and dielectric permittivity of BaFe$_{1.91}$Ni$_{0.09}$As$_{2}$ film with critical…
The electronic, phonon and thermoelectric transport properties of (PbTe)2 layer are systematically investigated by using first-principles pseudopotential method and Boltzmann transport equation. Our calculations demonstrate that there is a…
The thermal conductivity of polycrystalline samples of (Na,Ca)Co_2O_4 is found to be unusually low, 20 mW/cmK at 280 K. On the assumption of the Wiedemann-Franz law, the lattice thermal conductivity is estimated to be 18 mW/cmK at 280 K,…
Organic semiconductors show complex phenomena due to their high energetic disorder. A striking example is the possibility of an increased effective temperature T_eff of the charge carrier distribution relative to the lattice temperature,…
Electronic frustration and strong correlations may lead to large Seebeck coefficients. To understand this physics on general grounds, we compute the thermopower of the one-band Hubbard model on the 3-dimensional fcc lattice over the whole…
It is generally assumed in the thermoelectric community that the lattice thermal conductivity of a given material is independent of the electronic properties. This perspective is however questionable since the electron-phonon coupling could…
The electrical resistivity, thermoelectric power and electronic thermal conductivity of simple (isotropic) metals are studied in a uniform way. Starting from results of a variational solution of the Boltzmann equation, a generalized…
Th$_3$Te$_4$ materials are potential candidates for commercial thermoelectric (TE) materials at high-temperature due to their superior physical properties. We incorporate the multiband Boltzmann transport equations with firstprinciples…
This work demonstrates a first-principles-based approach to obtaining finite temperature thermal and electronic transport properties which can be employed to model and understand mesoscale structural evolution during electronic, magnetic,…
Valence electron count (VEC) 18 half-Heusler (hH) alloys are considered promising for high-temperature thermoelectric applications due to their high Seebeck coefficient, mechanical stability, and robustness. However, their relatively large…