相关论文: BoltzTraP2, a program for interpolating band struc…
The calculations of electronic transport coefficients and optical properties require a very dense interpolation of the electronic band structure in reciprocal space that is computationally expensive and may have issues with band crossing…
We derive approximate iterative analytical solutions of the non-extensive Boltzmann transport equation in the relaxation time approximation. The approximate solutions almost overlap with the exact solution for a considerably wide range of…
Motivated by the increasing number of systems featuring multiple bands at low energy, we address the Boltzmann approach to transport in a multiband weakly disordered noninteracting crystal subject to a small electric field. In general, the…
Electronic and thermoelectric transport in zigzag monolayer WSe$_2$ nanoribbons are studied under monochromatic irradiation. The electronic structure is described within a six-orbital tight-binding framework constructed from the relevant…
In this paper we solve the Boltzmann transport equation using AI libraries. The reason why this is attractive is because it enables one to use the highly optimised software within AI libraries, enabling one to run on different computer…
This work presents transport coefficients of electrons (bulk drift velocity, longitudinal diffusion coefficient, and effective ionization frequency) in CO2 measured under time-of-flight conditions over a wide range of the reduced electric…
Boltzmann transport calculations based on band structures generated with density functional theory (DFT) are often used in the discovery and analysis of thermoelectric materials. In standard implementations, such calculations require dense…
The Hofstadter model successfully describes the behavior of non-interacting quantum particles hopping on a lattice coupled to a gauge field, and hence is ubiquitous in many fields of research, including condensed matter, optical, and atomic…
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…
While the Boltzmann transport equation can accurately model transport problems with highly forward-peaked scattering, obtaining its solution can become arbitrarily slow due to near-unity spectral radius associated with source iteration.…
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…
The multivariate Ornstein-Uhlenbeck process is used in many branches of science and engineering to describe the regression of a system to its stationary mean. Here we present an $O(N)$ Bayesian method to estimate the drift and diffusion…
RESPACK is a first-principles calculation software for evaluating the interaction parameters of materials and is able to calculate maximally localized Wannier functions, response functions based on the random phase approximation and related…
We use semiclassical Boltzmann transport theory to analytically study the electronic contribution to the linear thermoelectric response of anisotropic two-dimensional materials subjected to a perpendicular magnetic field. Conventional…
A quasi-distribution function in phase space (based on Wigner functions) is used to write down the quantum version of Boltzmann equation (Wigner-Boltzmann transport equation). The relaxation time approximation is show to be a good approach…
pde2path is a free and easy to use Matlab continuation/bifurcation package for elliptic systems of PDEs with arbitrary many components, on general two dimensional domains, and with rather general boundary conditions. The package is based on…
Electroconvective flow between two infinitely long parallel electrodes is investigated via a multiphysics computational model. The model solves for spatiotemporal flow properties using two-relaxation-time Lattice Boltzmann Method for fluid…
Bloch wavefunctions in solids form a representation of crystalline symmetries. Recent studies revealed that symmetry representations in band structure can be used to diagnose the topological properties of weakly interacting materials. In…
Boltzmann diffusive transport including relaxation time and mobility in graphene limited by ionized impurity scattering is investigated. The relaxation time is evaluated with two different methods, first one directly use Boltzmann transport…
The electronic and transport properties of CuInTe2 chalcopyrite are investigated using density functional calculations combined with Boltzmann theory. The band gap predicted from hybrid functional is 0.92 eV, which agrees well with…