相关论文: A First-principles approach to predict Seebeck coe…
Thermoelectric performance is of interest for numerous applications such as waste heat recovery and solid state energy conversion, and will be seen to be closely connected to topological insulator behavior. In this context we here report…
Heavily doped semiconductors are by far the most studied class of materials for thermoelectric applications in the past several decades. They have Seebeck coefficient values which are 2-3 orders of magnitude higher than metals, making them…
A thermal gradient and/or a chemical potential gradient in a conducting medium can lead to an electric field, an effect known as thermoelectric effect or Seebeck effect. In the context of heavy-ion collisions, we estimate the thermoelectric…
A new approach is developed to calculate temperature dependent Seebeck coefficient of heavily doped systems by using Boltzmann transport theory and electron density of states (DOS) obtained from density functional calculations. This…
We investigate basic properties of the thermopower (Seebeck coefficient) of phase-coherent conductors under the influence of dephasing and inelastic processes. Transport across the system is caused by a voltage bias or a thermal gradient…
The Seebeck coefficient, $S=L_{12}/(TL_{11})$, which is proportional to a ratio of the thermoelectric conductivity $L_{12}$ to the electric conductivity $L_{11}$ with $T$ being temperature is examined for two-dimensional Dirac electrons in…
The electronic thermoelectric coefficients are analyzed in the vicinity of one and two Anderson localization thresholds in three dimensions. For a single mobility edge, we correct and extend previous studies, and find universal approximants…
The efficiency of energy conversion in thermoelectric generators (TEGs) is directly proportional to electrical conductivity and Seebeck coefficient while inversely to thermal conductivity. The challenge is to optimize these interdependent…
We examined the electrical transport properties of densified LaOBiS2-xSex, which constitutes a new family of thermoelectric materials. The power factor increased with increasing concentration of Se, i.e., Se substitution led to an enhanced…
A fully predictive Kinetic Collective Model using first principles phonon spectra and relaxation times is presented. Thermal conductivity values obtained for Si, Ge, C (diamond) and GaAs in a wide range of sizes and temperatures have good…
Reliable evaluation of the lattice thermal conductivity is of importance for optimizing the figure-of-merit of thermoelectric materials. Traditionally, when deriving the phonon mediated thermal conductivity $\kappa_{ph} = \kappa -…
Exploring the transport properties of different materials brings new avenue for basic understanding of emergent phenomena and practical applications in many different fields. Here, we report a program named as TRACK (TRAnsport properties…
Metals have high electronic conductivities, but very low Seebeck coefficients, which traditionally make them unsuitable for thermoelectric materials. Recent studies, however, showed that metals can deliver ultra-high thermoelectric power…
The dependence of the electrical conductivity on the oxygen partial pressure is calculated for the prototypical perovskite $\Ba\Ti\O_3$ based on data obtained from first-principles calculations within density functional theory. The…
Recent discovery of new materials for thermoelectric energy conversion is enabled by efficient prediction of materials' performance from first-principles, without empirically fitted parameters. The novel simplified approach for computing…
The fundamental aspects of spin-dependent transport processes and their interplay with temperature gradients, as given by the spin Seebeck coefficient, are still largely unexplored and a multitude of contributing factors must be considered.…
The Seebeck coefficient of a metal is expected to display a linear temperature-dependence in the zero-temperature limit. To attain this regime, it is often necessary to cool the system well below 1K. We put under scrutiny the magnitude of…
In this work, we have investigated the electronic structure and thermoelectric properties of quaternary heusler alloy, FeRuTiSi, using first principle DFT tools implemented in WIEN2k and BoltzTraP code. Electronic structure calculations…
Using first-principles pseudopotential method and Boltzmann transport theory, we give a comprehensive understanding of the electronic and phonon transport properties of thermoelectric material BiCuSeO. By choosing proper hybrid functional…
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,…