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First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials
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 …
electric currents in the presence of electric fields or carrier concentration gradients. These …
Wannier-function software ecosystem for materials simulations
Over the past two decades, following the early developments on maximally localized
Wannier functions, an ecosystem of electronic-structure simulation techniques and software …
Wannier functions, an ecosystem of electronic-structure simulation techniques and software …
Efficient calculation of carrier scattering rates from first principles
The electronic transport behaviour of materials determines their suitability for technological
applications. We develop a computationally efficient method for calculating carrier scattering …
applications. We develop a computationally efficient method for calculating carrier scattering …
Deep-learning density functional perturbation theory
Calculating perturbation response properties of materials from first principles provides a vital
link between theory and experiment, but is bottlenecked by the high computational cost …
link between theory and experiment, but is bottlenecked by the high computational cost …
Perturbo: A software package for ab initio electron–phonon interactions, charge transport and ultrafast dynamics
Perturbo is a software package for first-principles calculations of charge transport and
ultrafast carrier dynamics in materials. The current version focuses on electron–phonon …
ultrafast carrier dynamics in materials. The current version focuses on electron–phonon …
First-principles predictions of Hall and drift mobilities in semiconductors
Carrier mobility is at the root of our understanding of electronic devices. We present a unified
methodology for the parameter-free calculations of phonon-limited drift and Hall carrier …
methodology for the parameter-free calculations of phonon-limited drift and Hall carrier …
Exciton-phonon interaction and relaxation times from first principles
Electron-phonon interactions are key to understanding the dynamics of electrons in
materials and can be modeled accurately from first principles. However, when electrons and …
materials and can be modeled accurately from first principles. However, when electrons and …
Electron-phonon beyond Fröhlich: dynamical quadrupoles in polar and covalent solids
We include the treatment of quadrupolar fields beyond the Fröhlich interaction in the first-
principles electron-phonon vertex in semiconductors. Such quadrupolar fields induce long …
principles electron-phonon vertex in semiconductors. Such quadrupolar fields induce long …
Accelerating the calculation of electron–phonon coupling strength with machine learning
The calculation of electron–phonon couplings (EPCs) is essential for understanding various
fundamental physical properties, including electrical transport, optical and superconducting …
fundamental physical properties, including electrical transport, optical and superconducting …
Deformation potential extraction and computationally efficient mobility calculations in silicon from first principles
We present a first-principles framework to extract deformation potentials in silicon based on
density-functional theory (DFT) and density-functional perturbation theory (DFPT). We …
density-functional theory (DFT) and density-functional perturbation theory (DFPT). We …