Related papers: ElecTra Code: Full-Band Electronic Transport Prope…
We present a comprehensive ab initio study of the influence of band structure corrections, particularly the electron effective mass, on the phonon-limited electron drift and Hall mobilities of GaAs. Our approach is based on the DFT+$U$…
We describe a method for numerically incorporating electron--electron scattering in quantum wells for small deviations of the distribution function from equilibrium, within the framework of the Boltzmann equation. For a given temperature…
We present a review of some results concerning electronic transport properties of quasicrystals. After a short introduction to the basic concepts of quasiperiodicity, we consider the experimental transport properties of electrical…
We present a first-principles framework to investigate the electron scattering channels and transport properties for polar material by combining the exact solution of linearized electron-phonon (e-ph) Boltzmann transport equation in its…
We study the role of charge density-wave fluctuations on the temperature dependence of Seebeck coefficient in quasi-one dimensional conductors with a Peierls instability. The description of low-dimensional incommensurate charge density-wave…
A semiempirical theory for the excitation and subsequent relaxation of nonthermal electrons is described. The theory, which is applicable to ultrafast-laser excited metals, is based on the Boltzmann transport equation for the carrier…
Electrons are the carriers of heat and electricity in materials, and exhibit abundant transport phenomena such as ballistic, diffusive, and hydrodynamic behaviors in systems with different sizes. The electron Boltzmann transport equation…
Ternary intermetallic half-Heusler (HH) compounds (XYZ) with 18 valence electron count viz. ZrCoSb, ZrNiSn, and ZrPdSn, have revealed promising thermoelectric properties. Exemplarily, it has been experimentally observed that a slight change…
First principles calculations are used to investigate electronic band structure and vibrational spectra of pnictogen substituted ternary skutterudites. We compare the results with the prototypical binary composition CoSb$_3$ to identify the…
We present numerical calculations of electronic structure and transport in Penrose approximants. The electronic structure of perfect approximants shows a spiky density of states and a tendency to localization that is more pronounced in the…
Practical expressions are derived for a rapid and accurate evaluation of electric and thermal conductivities and thermopower of degenerate relativistic electrons along quantizing magnetic fields in outer neutron star crusts. The electron…
The electron and photon transport processes in spectroscopy techniques described by the invariant embedding theory is here revisited. We report a convergence method to obtain closed analytical solutions to the 3D integro-differential…
We introduce the concept of transport waves by showing that the linearized Boltzmann transport equation admits excitations in the form of waves that have well defined dispersion relations and decay times. Crucially, these waves do not…
The best thermoelectric materials are believed to be heavily doped semiconductors. The presence of a bandgap is assumed to be essential to achieve large thermoelectric power factor and figure of merit. In this work, we study HgTe as an…
Electronic Structure Theory (EST) describes the behavior of electrons in matter and is used to predict material properties. Conventionally, this involves forming a Hamiltonian and solving the Schr\"odinger equation through discrete…
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…
A theory for conduction electron scattering by inhomogeneous crystal lattice strains is developed, based on the differential geometric treatment of deformations in solids. The resulting fully covariant Schr\"odinger equation shows that the…
A theory of spin-polarized electron transport in ferromagnet/semiconductor heterostructures, based on a unified semiclassical description of ballistic and diffusive transport in semiconductor structures, is developed. The aim is to provide…
We present a numerical method for the velocity-space, spatially homogeneous, collisional Boltzmann equation for electron transport in low-temperature plasma (LTP) conditions. Modeling LTP plasmas is useful in many applications, including…
We present BTE-Barna (Boltzmann Transport Equation - Beyond the Rta for NAnosystems), a software package that extends the Monte Carlo (MC) module of the almaBTE solver of the Peierls-Boltzmann transport equation for phonons (PBTE) to work…