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The impact of valley profile on the mobility and Kerr rotation of transition m...
The transport and optical properties of semiconducting transition metal dichalcogenides around room temperature are dictated by electron-phonon scattering mechanisms within a... -
Sampling the materials space for conventional superconducting compounds
We perform a large scale study of conventional superconducting materials using a machine-learning accelerated high-throughput workflow. We start by creating a comprehensive... -
Phonon self-energy corrections: To screen, or not to screen
First-principles calculations of phonons are often based on the adiabatic approximation and on Brillouin-zone samplings that might not always be sufficient to capture the... -
Phonon self-energy corrections: To screen, or not to screen
First-principles calculations of phonons are often based on the adiabatic approximation and on Brillouin-zone samplings that might not always be sufficient to capture the... -
First-principles calculation of electron-phonon coupling in doped KTaO₃
Motivated by the recent experimental discovery of strongly surface-plane-dependent superconductivity at surfaces of KTaO3 single crystals, we calculate the electron-phonon... -
First-principles calculation of electron-phonon coupling in doped KTaO₃
Motivated by the recent experimental discovery of strongly surface-plane-dependent superconductivity at surfaces of KTaO3 single crystals, we calculate the electron-phonon... -
First-principles calculation of electron-phonon coupling in doped KTaO₃
Motivated by the recent experimental discovery of strongly surface-plane-dependent superconductivity at surfaces of KTaO₃ single crystals, we calculate the electron-phonon... -
Phonon self-energy corrections: To screen, or not to screen
First-principles calculations of phonons are often based on the adiabatic approximation, and Brillouin-zone samplings that might not always be sufficient to capture the... -
Long-range electrostatic contribution to the electron-phonon couplings and mo...
Charge transport plays a crucial role in manifold potential applications of two-dimensional materials, including field effect transistors, solar cells, and transparent... -
Ab initio real-time quantum dynamics of charge carriers in momentum space
Application of the nonadiabatic molecular dynamics (NAMD) approach is severely limited to studying carrier dynamics in the momentum space, since a supercell is required to... -
Electron-phonon calculations using a wannier-based supercell approach: applic...
We present a first-principles method to calculate electron-phonon coupling elements in atomic systems, and showcase its application to the evaluation of the phonon-limited... -
Superconductivity in antiperovskites
We present a comprehensive theoretical study of conventional superconductivity in cubic antiperovskites materials with composition XYZ₃ where X and Z are metals and Y is H, B,... -
Prediction of phonon-mediated superconductivity with high critical temperatur...
Two-dimensional superconductors attract great interest both for their fundamental physics and for their potential applications, especially in the rapidly growing field of... -
First-principles predictions of Hall and drift mobilities in semiconductors
Carrier mobility is one of the defining properties of semiconductors. Significant progress on parameter-free calculations of carrier mobilities in real materials has been made... -
Temperature dependence of the electronic structure of semiconductors and insu...
The renormalization of electronic eigenenergies due to electron-phonon coupling (temperature dependence and zero-point motion effect) is sizable in many materials with light... -
Origin of low carrier mobilities in halide perovskites
Halide perovskites constitute a new class of semiconductors that hold promise for low-cost solar cells and optoelectronics. One key property of these materials is the electron... -
Intermediate polaronic charge transport in organic crystals from a many-body ...
Predicting the electrical properties of organic molecular crystals (OMCs) is challenging due to their complex crystal structures and electron-phonon (e-ph) interactions. Charge... -
The elphbolt ab initio solver for the coupled electron-phonon Boltzmann trans...
elphbolt is a modern Fortran (2018 standard) code for efficiently solving the coupled electron-phonon Boltzmann transport equations from first principles. Using results from... -
Ab initio real-time quantum dynamics of charge carriers in momentum space
Application of the nonadiabatic molecular dynamics (NAMD) approach is severely limited to studying carrier dynamics in the momentum space, since a supercell is required to... -
Temperature dependence of electronic eigenenergies in the adiabatic harmonic ...
The renormalization of electronic eigenenergies due to electron-phonon interactions (temperature dependence and zero-point motion effect) is important in many materials. We...