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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…
Recent ab-initio studies of electron transport in GaAs have reported that electron-phonon (e-ph) interactions beyond the lowest order play a fundamental role in charge transport and noise phenomena. Inclusion of the next-leading-order…
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…
Current-voltage dependence is measured in (Ga,Sb)-doped ZnO up to 150 kV/cm electric fields. A channel temperature is controlled by applying relatively short (few ns) voltage pulses to two-terminal samples. The dependence of electron drift…
We present an efficient first-principles approach for calculating Fermi surface averages and spectral properties of solids, and use it to compute the low-field Hall coefficient of several cubic metals and the magnetic circular dichroism of…
We calculate the inelastic scattering rates and the hot electron inelastic mean free paths for both monolayer and bilayer graphene on a polar substrate. We study the quasiparticle self-energy by taking into account both electron-electron…
An exact Quantum Kinetic Monte Carlo method is proposed to calculate electron transport for 1D Fermi Hubbard model. The method is directly formulated in real time and can be applied to extract time dependent dynamics of general interacting…
Electron transport in GaN/AlxGa1-xN superlattices is investigated using a single particle Monte Carlo approach. To establish the band structure required GaN, AlN and their ternary alloy are investigated using a single electron Monte Carlo…
We derive a dielectric function tensor model approach to render the optical response of monoclinic and triclinic symmetry materials with multiple uncoupled infrared and farinfrared active modes. We apply our model approach to monoclinic…
We investigate in the framework of linear response theory the complete phonon dispersion, phonon induced electronic charge response, electron-phonon interaction and dielectric and infrared properties of the high-temperature superconductors…
Far-infrared diagonal and Hall conductivities of multilayer epitaxial graphene on the C-face of SiC were measured using magneto-optical absorption and Faraday rotation in magnetic fields up to 7 T and temperatures between 5 and 300 K.…
We develop a first-principles many-body framework to describe the dynamics of photocarriers and phonons in semiconductors following ultrafast excitation. Our approach incorporates explicit ab initio light-matter coupling and…
We develop a fermi-bose bootstrap embedding (fb-BE) framework for the ground state of interacting elec- trons coupled to phonon mean field. The method combines bootstrap embedding for correlated electrons with a self-consistent…
The electron-phonon Wannier interpolation (EPWI) method is an efficient way to compute the properties of electron-phonon interactions (EPIs) accurately. This study presents a GPU-accelerated implementation of the EPWI method for computing…
The metal-semiconductor contact is a major factor limiting the shrinking of transistor dimension to further increase device performance. In-plane edge contacts have the potential to achieve lower contact resistance due to stronger orbital…
$\beta-Ga_{2}O_{3}$ is an unusual semiconductor where large electric fields (~1-6 MV/cm) can be applied while still maintaining a dominant excitonic absorption peak below its ultra-wide bandgap. This provides a rare opportunity in the…
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+$U$…
The structural dynamics of biological macromolecules, such as proteins, DNA/RNA, or their complexes, are strongly influenced by protonation changes of their typically many titratable groups, which explains their pH sensitivity. In turn,…
We present derivation and implementation of the Multi-Configurational Strong-Field Approximation with Gaussian nuclear Wave Packets (MC-SFA-GWP) -- a version of the molecular strong-field approximation which treats all electronic and…
Ultrafast electron dynamics in solids under strong optical fields has recently found particular attention. In dielectrics and semiconductors, various light-field-driven effects have been explored, such as high-harmonic generation,…