Related papers: BoltzTraP. A code for calculating band-structure d…
BoltzTraP2 is a software package for calculating a smoothed Fourier expression of periodic functions and the Onsager transport coefficients for extended systems using the linearized Boltzmann transport equation. It uses only the band and…
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…
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…
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 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…
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…
A new method for calculation of band structure has been proposed based on the Green's function theory and local sampling. Potential energy in the Hamiltonian of Schrodinger's equation is approximated with a series of sampled Dirac delta…
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…
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…
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…
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 study the influence of a tunnel barrier on the quantum transport through a circular cavity. Our analysis in terms of classical trajectories shows that the semiclassical approaches developed for ballistic transport can be adapted to deal…
The Landauer approach to diffusive transport is mathematically related to the solution of the Boltzmann transport equation, and expressions for the thermoelectric parameters in both formalisms are presented. Quantum mechanical and…
Electronic transport in narrow gap semiconductors is characterized by spontaneous vertical transitions between carriers in the valence and conduction bands, a phenomenon also known as Zener tunneling. However, this effect is not captured by…
We present numerical calculations of quantum transport in perfect octagonal approximants. These calculations include a Boltzmann (intra-band) contribution and a non-Boltzmann (inter-band) contribution. When the unit cell size of the…
We probe the accuracy limit of {\it ab initio} calculations of carrier mobilities in semiconductors, within the framework of the Boltzmann transport equation. By focusing on the paradigmatic case of silicon, we show that fully predictive…
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…
We propose to correlate transmittance maps and spectral-density maps of planar junctions, in order to analyze quantitatively and in detail spin-dependent transport calculations. Since spectral-density maps can be resolved with respect to…
A systematic derivation of Boltzmann equation is presented in the framework of closed-time-path formalism. Introducing a new type of probe, the expectation value of number operator is calculated as a functional of source. Then solving for…