Related papers: TRACK: A python code for calculating the transport…
We present a fully ab initio based scheme to compute transport properties, i.e. the electrical conductivity {\sigma} and thermopower S, in the presence of electron-phonon interaction. Therefore, we explicitly investigate the k-dependent…
The steps essentially involved in the evaluation of transport coefficients in linear response theory using Kubo formulas are to relate the defining {\em retarded} correlation function to the corresponding {\em time-ordered} one and to…
The effect of electron-phonon scattering processes over the thermoelectric properties of extrinsic graphene was studied. Electrical and thermal resistivity, as well as the thermopower, were calculated within the Bloch theory approximations.…
We calculate the thermal and thermoelectric transport coefficients for a two-dimensional spin-density-wave metal in the presence of weak disorder and under an external magnetic field using the Mori-Zwanzig memory matrix formalism. As a…
We propose a non-perturbative $ab$ $initio$ approach to calculate the electrical conductivity of a liquid metal. Our approach is based on the Kubo formula and the theory of electron-phonon coupling (EPC), and unlike the conventional…
We study charge and heat transport from first-principles in the topological Weyl semimetal TaAs. Electron-phonon coupling matrix elements are calculated using density functional perturbation theory and used to derive the thermo-electric…
Theoretical descriptions of the Seebeck coefficient in terms of the differential electrical conductivity given by Cutler and Mott is the foundation of later works in terms of transmission function from the thermoelectric transport theory.…
We have performed a theoretical study of electronic transport in single and bilayer graphene based on the standard linear-response (Kubo) formalism and continuum-model descriptions of the graphene band structure. We are focusing especially…
Determining the transport properties of Quark-Gluon Plasma is one of the most important aspects of relativistic heavy ion collision studies. Field-theoretical calculations of the transport coefficients such as the shear and bulk viscosities…
First principles calculations are used to investigate electronic band structure and vibrational spectra of pnictogen substituted ternary skutterudites. We compare the results with the prototypical binary composition CoSb$_3$ to identify the…
Using first principles calculations, the use of strain to adjust electronic transport and the resultant thermoelectric (TE) properties is discussed using 2H phase CuAlO2 as a test case. Transparent oxide materials, such as CuAlO2, a p-type…
Transparent oxide materials, such as $CuAlO_{2}$, a p-type transparent conducting oxide (TCO), have recently been studied for high temperature thermoelectric power generators and coolers for waste heat. TCO materials are generally low cost…
We present a computational method to quantitatively describe the linear-response conductance of nanoscale devices in the Kondo regime. This method relies on a projection scheme to extract an Anderson impurity model from the results of…
We present a new method for predicting effective thermal conductivity ($\kappa_{\textrm{eff}}$) in materials, informed by ${ab\,initio}$ material property simulations. Using the Boltzmann transport equation in a Self-Adjoint Angular Flux…
A new formalism to describe steady-state electronic and thermal transport in the framework of density functional theory is presented. A one-to-one correspondence is proven between the three basic variables of the theory, i.e., the density…
Low dimensional structures have demonstrated improved thermoelectric (TE) performance because of a drastic reduction in their thermal conductivity, {\kappa}l. This has been observed for a variety of materials, even for traditionally poor…
Lead chalcogenides are the promising thermoelectric (TE) materials having narrow band gap. The present work investigates the TE behaviour of PbSe in the temperature range 300-500 K. The transport properties of the sample have been studied…
A relation derived from the Kubo formula shows that optical conductivity measurements below the gap frequency in doped semiconductors can be used to probe directly the time-dependent quantum dynamics of charge carriers. This allows to…
We show that the transmission probability through a small interacting region connected to noninteracting leads, can be written in terms of a retarded product of a three-point correlation function defined in the real time. Our proof is based…
With the rapid advance of high-performance computing and electronic technologies, understanding thermal conductivity in materials has become increasingly important. This study presents a novel method: the Site-projected Thermal Conductivity…