Related papers: BoltzTraP. A code for calculating band-structure d…
Efficient ab initio computational methods for the calculation of thermoelectric transport properties of materials are of great avail for energy harvesting technologies. The BoltzTraP code has been largely used to efficiently calculate…
A remarkable consequence of the Hohenberg-Kohn theorem of density functional theory is the existence of an injective map between the electronic density and any observable of the many electron problem in an external potential. In this work,…
Over the last two decades a plethora of new thermoelectric materials, their alloys, and their nanostructures were synthesized. The ZT figure of merit, which quantifies the thermoelectric efficiency of these materials increased from values…
We consider the problem of a semiclassical description of quantum chaotic transport, when a tunnel barrier is present in one of the leads. Using a semiclassical approach formulated in terms of a matrix model, we obtain transport moments as…
In this work we consider the classical non-linear Boltzmann equation, where the unknown is the distribution function $f$, which depends on the time $t$, the vector $\mathbf{x}$ (the position of a molecule) and its velocity $\mathbf{\xi}$.…
The semiclassical equations of motion are widely used to describe carrier transport in conducting materials. Nevertheless, the substantial challenge of incorporating disorder systematically into the semiclassical model persists, leading to…
Electrical transport in semiconductor superlattices is studied within a fully self-consistent quantum transport model based on nonequilibrium Green functions, including phonon and impurity scattering. We compute both the drift…
This article describes methods for the deterministic simulation of the collisional Boltzmann equation. It presumes that the transport and collision parts of the equation are to be simulated separately in the time domain. Time stepping…
We compare a fully quantum mechanical numerical calculation of the conductivity of graphene to the semiclassical Boltzmann theory. Considering a disorder potential that is smooth on the scale of the lattice spacing, we find quantitative…
The prospects of extracting transport coefficients from euclidean lattice simulations are discussed. Some general comments on the reconstruction of spectral functions using the Maximal Entropy Method are given as well.
The semi-classical Bloch-Boltzmann theory is at the heart of our understanding of conduction in solids, ranging from metals to semi-conductors. Physical systems that are beyond the range of applicability of this theory are thus of…
We consider the ballistic transport of quasiparticles with exclusion statistics through a 1D wire within the Landauer-Buttiker approach. We demonstrate that quasiparticle transport coefficients (electrical and heat conductance, as well as…
We present a general diagrammatic approach to the construction of efficient algorithms for computing a Fourier transform on a semisimple algebra. This extends previous work wherein we derive best estimates for the computation of a Fourier…
The micropolar fluid mechanics and its transport coefficients are derived from the linearized Boltzmann equation of rotating particles. In the dilute limit, as expected, transport coefficients relating to microrotation are not important,…
Bootstrap methods, initially developed for solving statistical and quantum field theories, have recently been shown to capture the discrete spectrum of quantum mechanical problems, such as the single particle Schr\"odinger equation with an…
We describe a method for computing transport coefficients from the direct evaluation of large deviation function. This method is general, relying on only equilibrium fluctuations, and is statistically efficient, employing trajectory based…
SporTran is a Python utility designed to estimate generic transport coefficients in extended systems, based on the Green-Kubo theory of linear response and the recently introduced cepstral analysis of the current time series generated by…
A general method is presented to unfold band structures of first-principles super-cell calculations with proper spectral weight, allowing easier visualization of the electronic structure and the degree of broken translational symmetry. The…
If a point particle moves chaotically through a periodic array of scatterers the associated transport coefficients are typically irregular functions under variation of control parameters. For a piecewise linear two-parameter map we analyze…
Semiconductor superlattices are interesting for two distinct reasons: the possibility to design their structure (band-width(s),doping, etc.) gives access to a large parameter space where different physical phenomena can be explored.…