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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... -
Detecting electron-phonon coupling during photoinduced phase transition
This record contains the data supporting our recent findings on electron-phonon coupling during photoinduced phase transition. We measure mode- and band-selective... -
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... -
Structural, electronic, elastic, power, and transport properties of β-Ga<sub>...
We investigate the structural, electronic, vibrational, power, and transport properties of the β allotrope of Ga2O3 from first principles. We find phonon frequencies and elastic... -
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...