相关论文: BoltzTraP2, a program for interpolating band struc…

A program for calculating the semi-classic transport coefficients is described. It is based on a smoothed Fourier interpolation of the bands. From this analytical representation we calculate the derivatives necessary for the transport…

A code for calculating the semi-classical thermoelectric and electronic transport properties is described. It uses the Landauer transport theory, which is equivalent to the Boltzmann theory, by introducing a central quantity-the…

This paper introduces ElecTra, an open-source code which solves the linearized Boltzmann transport equation in the relaxation time approximation for charge carriers in a full-band electronic structure of arbitrary complexity, including…

We present a new code to evaluate thermoelectric and electronic transport properties of extended systems with a maximally-localized Wannier function basis set. The semiclassical Boltzmann transport equations for the homogeneous infinite…

Regardless of its success, the constant relaxation time approximation has limited validity. Temperature and energy dependent effects are important to match experimental trends even in simple situations. We present the implementation of…

Exploring the transport properties of different materials brings new avenue for basic understanding of emergent phenomena and practical applications in many different fields. Here, we report a program named as TRACK (TRAnsport properties…

The quantitative information on the spectral gaps for the linearized Boltzmann operator is of primary importance on justifying the Boltzmann model and study of relaxation to equilibrium. This work, for the first time, provides numerical…

We study the thermoelectric effect of two-dimensional metals on a square lattice within semiclassical Boltzmann transport theory with particular focus on electron-electron scattering. We compute the electrical conductivity and the Seebeck…

We present thermoelectric properties of Be$_2$C monolayer based on density functional theory and semi-classical Boltzmann transport theory. Electronic structure calculations predict this material as a semiconductor with a direct bandgap of…

Boltzmann transport calculations based on band structures computed from first principles play an important role in modern thermoelectric materials research. Among available codes, the \textsc{BoltzTraP} code is the most widely adopted, but…

We present an efficient {\it ab initio} approach for the study of magnetic transport properties based on the Boltzmann equation with the Wannier interpolation scheme. Within the relaxation time approximation, band-resolved electric…

Interband effects such as coherence/tunneling have recently been shown to give an important contribution to the charge and heat transport properties under certain conditions. These can be captured by adding corrective terms to the…

We have combined the Boltzmann transport equation with an {\it ab initio} approach to compute the thermoelectric coefficients of semiconductors. Electron-phonon, ionized impurity, and electron-plasmon scattering rates have been taken into…

We calculate the electronic transport properties of a system which is irradiated by a homogeneous microwave field. Within a Boltzmann equation approach, a general expression for the conductivity tensor is derived and evaluated for a quasi…

Linking the fundamental physics of band structure and scattering theory with macroscopic features such as measurable bulk thermoelectric transport properties is indispensable to a thorough understanding of transport phenomena and ensures…

A general lattice Boltzmann method for simulation of fluids with tailored transport coefficients is presented. It is based on the recently introduced quasi-equilibrium kinetic models, and a general lattice Boltzmann implementation is…

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…

Accurate models of carrier transport are essential for describing the electronic properties of semiconductor materials. To the best of our knowledge, the current models following the framework of the Boltzmann transport equation (BTE)…

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…

This research work introduces the DFT through FP-LAPW+lo technique in WIEN2k software to obtain information about structural, thermoelectric, and optoelectronic characteristics of CaZnC and CaZnSi materials. The structural optimization was…