Related papers: SeeBand: A highly efficient, interactive tool for …
The thermoelectric figure of merit of the Heusler alloy TiFe$_{1.5}$Sb was investigated by first-principles calculations of lattice thermal conductivity. The electronic thermal conductivity, electrical conductivity, and Seebeck coefficient…
Recently colossal Seebeck coefficient ($S$) has found in the several thermoelectric (TE) materials. We present colossal $S$ and large thermal electron motivate force (EMF) reproduced by space charge (SC) model, introducing multi-Debye…
The interplay of charge, spin and heat transport is investigated in the fascinating research field of spin caloritronics, the marriage of spintronics and thermoelectrics. Here, many new spin-dependent thermal transport phenomena in magnetic…
The Hubbard model, which augments independent-electron band theory with a single parameter to describe electron-electron correlations, is widely regarded to be the `standard model' of condensed matter physics. The model has been remarkably…
In this paper, we review and substantially develop the recently proposed "Microscopic Response Method", which has been devised to compute transport coefficients and especially associated temperature dependence in complex materials. The…
A time-dependent approach is used to explore inelastic effects during electron transport through few-level systems. We study a tight-binding chain with one and two sites connected to vibrations. This simple but transparent model gives…
The band alignment (BA) between two materials is a fundamental property that governs the functionality and performance of electronic, as well as electrochemical, devices. However, despite decades of study, the inability to separate surface…
We review a recently developed formalism for computing thermoelectric coefficients in correlated matter. The usual difficulties of such a calculation are circumvented by a careful generalization the transport formalism to finite…
Full-field traffic state information (i.e., flow, speed, and density) is critical for the successful operation of Intelligent Transportation Systems (ITS) on freeways. However, incomplete traffic information tends to be directly collected…
We investigated the accelerated prediction of the thermal conductivity of materials through end- to-end structure-based approaches employing machine learning methods. Due to the non-availability of high-quality thermal conductivity data, we…
Unusual features in the bias dependence of spin transport are observed in a Co/Au/NiFe spin valve fabricated on a highly textured Cu(100)/Si(100) Schottky interface, exploiting the local probing capabilities of a Ballistic electron magnetic…
Machine learning techniques are utilized to estimate the electronic band gap energy and forecast the band gap category of materials based on experimentally quantifiable properties. The determination of band gap energy is critical for…
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…
Since the discovery of high-temperature superconductivity in the thin-film FeSe/SrTiO$_3$ system, iron selenide and its derivates have been intensively scrutinized. Using ab initio density functional theory calculations we review the…
We show that transport in low-dimensional carbon structures with finite concentrations of scatterers can be modeled by utilising scaling theory and effective cross sections. Our reults are based on large scale numerical simulations of…
We present a computationally efficient transferable single-band tight-binding model (SBTB) for spin polarized transport in heterostructures with an effort to capture the band structure effects. As an example, we apply it to study transport…
The performance of all-solid-state battery (ASSB) cathodes strongly depends on their microstructure. Optimizing the cathode morphology can therefore enhance effective macroscopic properties such as ionic and electronic conductivity. The…
Band engineering is an important mechanism to increase the thermopower of thermoelectric materials by reconstructing the band structure near Fermi level. PbTe and SnTe are the most representative systems in which band engineering were…
One of the fundamental properties of semiconductors is their ability to support highly tunable electric currents in the presence of electric fields or carrier concentration gradients. These properties are described by transport coefficients…
Enhancing band convergence is an effective way to optimize the thermoelectric (TE) properties of materials. However, the temperature-induced band renormalization is commonly ignored. By employing the recently-developed electron-phonon…