Related papers: Computationally efficient method for calculating e…
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 compute the electronic band structures, phonon dispersion…
The ab initio computational method known as Hubbard-corrected density functional theory (DFT+$U$) captures well ground electronic structures of a set of solids that are poorly described by standard DFT alone. Since lattice dynamical…
We present a workflow that iteratively combines \textit{ab-initio} calculations with a machine-learning (ML) guided search for superconducting compounds with both dynamical stability and instability from imaginary phonon modes, the latter…
In comparison to simpler data such as chemical formulas and lattice structures, electronic band structure data provide a more fundamental and intuitive insight into superconducting phenomena. In this work, we generate superconductor's…
Ultrafast thermal transport in low-dimensional materials challenges traditional diffusive models due to reduced scattering, strong electron-phonon coupling, and pronounced non-equilibrium effects. To address these complexities, we extend…
The title compound is investigated by specific heat measurements in the normal and superconducting state supplemented by upper critical field transport, susceptibility and magnetization measurements. From a detailed analysis including also…
The effective attractive interaction between electrons, mediated by electron-phonon coupling, is a well-established mechanism of conventional superconductivity. In metals exhibiting a Fermi surface, the critical temperature of…
We investigate the ${\rm H_3S}$ phase of sulphur hydride under high pressure $\simeq$ 200 GPa by means of {\it ab-initio} calculations within the framework of the density-functional theory (DFT) with the PBE0 hybrid exchange-correlation…
Hydrogen-based compounds under ultra-high pressure, such as the polyhydrides H$_3$S and LaH$_{10}$, superconduct through the conventional electron-phonon coupling mechanism to attain the record critical temperatures known to date. We…
We present a simple and efficient approximation to the electron-phonon scattering rate suitable for high-throughput screening of candidate materials for thermoelectric devices, based on electronic transport. The method is applied to…
First-principles prediction of thermal conductivity and radiative properties is crucial. However, computing phonon scattering, especially for four-phonon scattering, could be prohibitively expensive, and the thermal conductivity even for…
A simple bulk model of electron-phonon coupling in metals has been surprisingly successful in explaining experiments on metal films that actually involve surface- or other low-dimensional phonons. However, by an exact application of this…
Phonons are quantized vibrations of a crystal lattice that play a crucial role in understanding many properties of solids. Density functional theory (DFT) provides a state-of-the-art computational approach to lattice vibrations from…
Large-scale density functional theory (DFT) calculations provide a powerful tool to investigate the atomic and electronic structure of materials with complex structures. This article reviews a large-scale DFT calculation method, the…
The quest to create superconductors with higher transition temperatures is as old as superconductivity itself. One strategy, popular after the realization that (conventional) superconductivity is mediated by phonons, is to chemically…
Density functional theory (DFT) and thermal DFT (thDFT) calculations were used to evaluate the energy band structure, bandgap, and the total energy of various graphene quantum dots (GQDs). The DFT calculations were performed using local…
Information over the phonon band structure is crucial to predicting many thermodynamic properties of materials, such as thermal transport coefficients. Highly accurate phonon dispersion curves can be, in principle, calculated in the…
We have formulated and implemented a fully charge-self-consistent density functional theory plus dynamical mean field theory methodology which enables an efficient calculation of the total energy of realistic correlated electron systems.…
Realistic prediction of the superconducting transition temperature (Tc) for PdH is a long-standing challenge, because it depends on robust calculations of the electron and phonon band structures to obtain the electron-phonon scattering…
Stochastic and mixed stochastic-deterministic density functional theory (DFT) are promising new approaches for the calculation of the equation-of-state and transport properties in materials under extreme conditions. In the intermediate warm…