Related papers: ElecTra Code: Full-Band Electronic Transport Prope…
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 investigate the structural, electronic, vibrational, power and transport properties of the $\beta$ allotrope of Ga$_2$O$_3$ from first-principles. We find phonon frequencies and elastic constants that reproduce the correct band ordering,…
We propose a hydrodynamic model to study the thermotransport properties of semiconductor electrons. From the semiclassical Boltzmann equation a set of balance equations is built for the relevant fields. The electron density, the electron…
Many physical properties of metals can be understood in terms of the free electron model, as proven by the Wiedemann-Franz law. According to this model, electronic thermal conductivity ($\kappa_{el}$) can be inferred from the Boltzmann…
The half-Heusler (hH) compounds are currently considered promising thermoelectric (TE) materials due to their favorable thermopower and electrical conductivity. Accurate estimates of these properties are therefore highly desirable and…
We analyze the cross-plane miniband transport in n-doped [001] silicon (Si)/germanium (Ge) superlattices using an effective mass approximation (EMA) approach that correctly accounts for the indirect nature of the Si and Ge band gaps.…
We present the Electronic Tensor Reconstruction Algorithm (ELECTRA) - an equivariant model for predicting electronic charge densities using floating orbitals. Floating orbitals are a long-standing concept in the quantum chemistry community…
In a previous paper (Paper I) we developed a technique for exactly solving the linearized Boltzmann equation for the electrical and thermal transport coefficients in metals in the low-temperature limit. Here we adapt this technique to…
The band structure of the novel low-temperature thermoelectric material, \CBT, is calculated and analyzed using the semi-classic transport equations. It is shown that to obtain a quantitative agreement with measured transport properties a…
Electron dynamics in external electric fields governs the behavior of solid-state electronic devices. First-principles calculations enable precise predictions of charge transport in low electric fields. However, studies of high-field…
The large variety of complex electronic structure materials and their alloys, offer highly promising directions for improvements in thermoelectric (TE) power factors (PF). Their electronic structure contains rich features, referred to as…
The electronic transport behaviour of materials determines their suitability for technological applications. We develop an efficient method for calculating carrier scattering rates of solid-state semiconductors and insulators from first…
We describe a theoretical and computational approach to calculate the vibrational, elastic, and thermal properties of materials from the low-temperature quantum regime to the high-temperature anharmonic regime. This approach is based on…
The rates of electron scattering via phonons in the armchair single-wall carbon nanotubes were calculated by using the improved scattering theory within the tight-binding approximation. Therefore, the problem connected with the discrepancy…
We present an extension of the work of D'Amato and Pastawski on electron transport in a one-dimensional conductor modeled by the tight binding lattice Hamiltonian and in which inelastic scattering is incorporated by connecting each site of…
EPW is an open-source software for $\textit{ab initio}$ calculations of electron-phonon interactions and related materials properties. The code combines density functional perturbation theory and maximally-localized Wannier functions to…
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…
The mobility of carriers, as limited by their scattering with phonons, can now routinely be obtained from first-principles electron-phonon coupling calculations. However, so far, most computations have relied on some form of simplification…
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…
The charge-carrier transport properties of ultrathin metallic films are analysed with ab-initio methods using the density functional theory (DFT) on free-standing single crystalline slabs in the thickness range between 1 and 8 monolayers…