Related papers: Predicting Coupled Electron and Phonon Transport U…
Electron-phonon ($e$-ph) interactions are pervasive in condensed matter, governing phenomena such as transport, superconductivity, charge-density waves, polarons and metal-insulator transitions. First-principles approaches enable accurate…
In the quest of new thermoelectric (TE) materials with high power factors, full-Heusler compounds having flat band are found to be promising candidates. In this direction, Fe$_{2}$ScX (X=P,As,Sb) compounds are investigated using mBJ for the…
Nanoconfinement induces many intriguing non-Fourier heat conduction phenomena that have been extensively studied in recent years, such as the nonlinear temperature profile inside the devices, the temperature jumps near the contacts, and the…
Structural phase transitions and soft phonon modes pose a longstanding challenge to computing electron-phonon (e-ph) interactions in strongly anharmonic crystals. Here we develop a first-principles approach to compute e-ph scattering and…
Materials with ring-shaped electronic bands are promising thermoelectric candidates, since their unusual dispersion shape is predicted to give large power factors. While previous calculations of these materials have relied on the assumption…
We investigate the transport through a few-level quantum system described by a Markovian master equation with temperature- and particle-density dependent chemical potentials. From the corresponding Onsager relations we extract linear…
We formulate a semiclassical theory for electron transport in open quantum systems with electron-phonon interactions adequate for situations when the system's phonon dynamics is comparable with the electron transport timescale. Starting…
Here we present a theoretical study of the thermoelectric transport through {[}2,2{]}para\-cyclo\-phane-based single-molecule junctions. Combining electronic and vibrational structures, obtained from density functional theory (DFT), with…
The phonon density-of-states (DOS) summarizes the lattice vibrational modes supported by a structure, and gives access to rich information about the material's stability, thermodynamic constants, and thermal transport coefficients. Here, we…
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…
Using density functional theory calculations with spin-orbit coupling (SOC), we report on the temperature-dependent thermodynamical properties of Pb: electrical resistivity, thermal expansion (TE), heat capacity, bulk modulus and its…
We evaluate the transport properties such as shear viscosity ($\eta$), bulk viscosity ($\zeta$) and their ratios over entropy density ($s$) for hadronic matter using relativistic non-extensive Boltzmann transport equation (NBTE) in…
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…
In this manuscript, we present another new thermal scalar and vector gauge potentials implemented by the quantum Boltzmann equation, which originates from the interaction of conduction electrons and phonons. To accomplish this task, we…
Physics based numerical simulation has been carried out to probe the sub-gap density of states (DOS) and underlying electron transport properties of amorphous oxide based thin film transistors (TFTs). The DOS model of TFTs consists of…
Controlling heat flow at the nanoscales is pivotal to several applications, including thermal energy harvesting and heat management. However, engineering nanostructures is challenging because phonon-boundary interaction, not contemplated by…
In this work, we use a combination of first-principles calculations under the density functional theory framework and heat transport simulations using the atomistic Green's function (AGF) method to quantitatively predict the contribution of…
Steepest-Entropy-Ascent Quantum Thermodynamics (SEAQT) provides a general framework for the description of non-equilibrium phenomena at any level, particularly the atomistic one. This theory and its dynamical postulate are used here to…
We have studied the transport coefficients as a tool to probe the collision integral appeared in the Boltzmann equation. For this purpose, we have estimated the transport coefficients (momentum: \{$\eta$,$\zeta$\}, heat: \{$\kappa$\}, and…
Two-dimensional materials and their heterostructures have enormous applications in Electrochemical Energy Storage Systems (EESS) such as batteries. A comprehensive and solid understanding of these materials' thermal transport and mechanism…