相关论文: First-principles calculations of transport coeffic…
Topological Weyl semimetals represent a novel class of quantum materials that exhibit remarkable properties arising from their unique electronic structure. In this work, we employ state-of-the-art ab initio methods to investigate the role…
We have combined the Boltzmann transport equation with an {\it ab initio} approach to compute the thermoelectric coefficients of semiconductors. Electron-phonon, ionized impurity, and electron-plasmon scattering rates have been taken into…
We present a systematic first-principles study of phonon-limited transport in the TaAs family of Weyl semimetals using the ab initio Boltzmann transport equation. The calculated electrical conductivities show excellent agreement with…
We present a general coupled electron-phonon Boltzmann transport equations (BTEs) scheme designed to capture the mutual drag of the two interacting systems. By combining density functional theory based first principles calculations of…
The half-Heusler (hH) compounds are currently considered promising thermoelectric (TE) materials due to their favorable thermopower and electrical conductivity. Accurate estimates of these properties are therefore highly desirable and…
In this article, we consider a theoretical model for a type I Weyl semimetal, under the presence of a diluted uniform concentration of torsional dislocations. By a mathematical analysis for partial wave scattering (phase-shift) for the…
In a recent paper [R. Soto-Garrido and E. Mu\~noz, J. Phys. Condens. Matter 30, 195302 (2018)], we studied the electronic transport properties in Weyl semimetals (WSMs) submitted to the combined effects of torsional mechanical strain and…
We explore the thermoelectric transport properties of a coexistence topological semimetal, characterized by the presence of both a pair of Weyl points and a nodal ring in the quantum limit. This system gives rise to complex Landau bands…
In the ongoing search for innovative thermoelectric (TE) materials with superior TE performance globally, we aim to investigate the possible use of half-Heusler alloy CoHfSi in TE applications. We analyzed the structure stability,…
In conventional metals, thermal transport is governed by electrons, with phonon contributions often considered negligible. Here, through rigorous first-principles calculations, we uncover a phonon-dominated thermal transport regime in the…
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,…
Thermoelectrics are a promising class of materials for renewable energy owing to their capability to generate electricity from waste heat, with their performance being governed by a competition between charge and thermal transport. A…
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…
We combine first-principles calculations and Boltzmann transport theory to study the electrical transport properties of intermetallic compound YbAl3. To accurately predict the electronic relaxation time, we use the density functional…
We present a simple and efficient approximation to the electron-phonon scattering rate suitable for high-throughput screening of candidate materials for thermoelectric devices, based on electronic transport. The method is applied to…
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 $\kappa_{ph} = \kappa -…
We present a study of electrical and thermal transport in Weyl semimetal WTe$_2$ down to 0.3 K. The Wiedemann-Franz law holds below 2 K and a downward deviation starts above. The deviation is more pronounced in cleaner samples, as expected…
Recently, CoSi has been identified to have unconventional electronic topology due to lack of inversion center in its B20 cubic structure. The electronic topology has been reported to be present at three nodal points found in the band…
Accurate models of carrier transport are essential for describing the electronic properties of semiconductor materials. To the best of our knowledge, the current models following the framework of the Boltzmann transport equation (BTE)…
By combining the electronic structures obtained from first principles calculations with Boltzmann transport theory we have investigated the electronic, magnetic and transport properties of Co$_{2}$MnGe Heusler compound. The density of…