34 datasets found

This file contains all the data, as well as the code necessary to reproduce the results of Jae-Mo Lihm and Samuel Ponce, "Non-perturbative self-consistent electron-phonon...

Using density functional theory calculations with spin-orbit coupling (SOC), we report on the temperature-dependent thermodynamical properties of Pb: electrical resistivity,...

Understanding electronic interactions in high-temperature superconductors is an outstanding challenge. In the widely studied cuprate materials, experimental evidence points to...

We perform a high-throughput computational search for novel phonon-mediated superconductors, starting from the Materials Cloud 3-dimensional database (MC3D) of experimentally...

The electronic and vibrational properties and electron-phonon couplings of one-dimensional materials will be key to many prospective applications in nanotechnology....

Field-effect transistors (FETs) based on two-dimensional materials (2DMs) with atomically thin channels have emerged as a promising platform for beyond-silicon electronics....

Emerging two-dimensional (2D) materials bring unprecedented opportunities for electronic applications. The design of high-performance devices requires an accurate prediction of...

The conversion efficiency from charge current to spin current via spin Hall effect is evaluated by the spin Hall ratio (SHR). Through state-of-the-art ab initio calculations...

Verification and validation of methods and first-principles software are at the core of computational solid-state physics but are too rarely addressed. We compare four...

Emerging two-dimensional (2D) materials bring unprecedented opportunities for electronic applications. The design of high-performance devices requires an accurate prediction of...

The transport and optical properties of semiconducting transition metal dichalcogenides around room temperature are dictated by electron-phonon scattering mechanisms within a...

We perform a large scale study of conventional superconducting materials using a machine-learning accelerated high-throughput workflow. We start by creating a comprehensive...

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 calculations of phonons are often based on the adiabatic approximation and on Brillouin-zone samplings that might not always be sufficient to capture the...

Motivated by the recent experimental discovery of strongly surface-plane-dependent superconductivity at surfaces of KTaO3 single crystals, we calculate the electron-phonon...

Motivated by the recent experimental discovery of strongly surface-plane-dependent superconductivity at surfaces of KTaO3 single crystals, we calculate the electron-phonon...

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 calculations of phonons are often based on the adiabatic approximation, and Brillouin-zone samplings that might not always be sufficient to capture the...

Charge transport plays a crucial role in manifold potential applications of two-dimensional materials, including field effect transistors, solar cells, and transparent...

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...