Related papers: Efficient Ab Initio Calculations of Electron-Defec…
Scattering of carriers with ionized impurities governs charge transport in doped semiconductors. However, electron interactions with ionized impurities cannot be fully described with quantitative first-principles calculations, so their…
We study the temperature-dependent corrections to the conductance due to electron-electron (e-e) interactions in clean two-dimensional conductors, such as lightly doped graphene or other Dirac matter. We use semiclassical Boltzmann kinetic…
Computing electron-defect (e-d) interactions from first principles has remained impractical due to computational cost. Here we develop an interpolation scheme based on maximally localized Wannier functions (WFs) to efficiently compute e-d…
In polar semiconductors and oxides, the long-range nature of the electron-phonon (\textit{e}-ph) interaction is a bottleneck to compute charge transport from first principles. Here, we develop an efficient ab initio scheme to compute and…
Over the last few years, $ab~initio$ methods have become an increasingly popular tool to evaluate intrinsic carrier transport properties in 2D materials. The lack of experimental information, and the progress made in the development of DFT…
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)…
Electric, thermal and thermoelectric transport in correlated electron systems probe different aspects of the many-body dynamics, and thus provide complementary information. These are well studied in the low- and high-temperature limits,…
The past decade has seen the emergence of ab initio computational methods for calculating phonon-limited carrier mobilities in semiconductors with predictive accuracy. More realistic calculations ought to take into account additional…
Electron-phonon ($e$-ph) interactions are pervasive in condensed matter, governing phenomena such as transport, superconductivity, charge-density waves, polarons and metal-insulator transitions. First-principles approaches enable accurate…
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…
We propose and study theoretically a new mechanism of electron-impurity scattering in doped seminconductors with large dielectric constant. It is based upon the idea of \textit{vector} character of deformations caused in the crystalline…
Structural phase transitions and soft phonon modes pose a longstanding challenge to computing electron-phonon (e-ph) interactions in strongly anharmonic crystals. Here we develop a first-principles approach to compute e-ph scattering and…
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…
Electron-electron (e-e) collisions can impact transport in a variety of surprising and sometimes counterintuitive ways. Despite strong interest, experiments on the subject proved challenging because of the simultaneous presence of different…
We compute electrical and thermal conductivities of hydrogen plasmas in the non-degenerate regime using Kohn-Sham Density Functional Theory (DFT) and an application of the Kubo-Greenwood response formula, and demonstrate that for thermal…
To investigate inelastic electron scattering, which is ubiquitous in various fields of study, we carry out ab initio study of the real-time dynamics of a one-dimensional electron wave packet scattered by a hydrogen atom using different…
Fe II emission lines are observed from nearly all classes of astronomical objects over a wide spectral range from the infrared to the ultraviolet. To meaningfully interpret these lines, reliable atomic data are necessary. In work presented…
Understanding charge transport in strongly correlated systems remains a central challenge in condensed matter physics, particularly in light of the ubiquitous linear-in-$T$ resistivity observed in strange metals across many platforms from…
We present a theory of out-of-equilibrium ultrafast spin dynamics in magnetic heterostructures based on the s-d model of ferromagnetism. Both in the bulk and across interfaces, the exchange processes between the itinerant s and the…
The effect of the exchange-correlation potential in ab initio electron transport calculations is investigated by constructing optimized effective potentials (OEP) using different energy functionals or the electron density from second-order…