Electron-phonon interactions from first principles
F Giustino - Reviews of Modern Physics, 2017 - APS
This article reviews the theory of electron-phonon interactions in solids from the point of view
of ab initio calculations. While the electron-phonon interaction has been studied for almost a …
of ab initio calculations. While the electron-phonon interaction has been studied for almost a …
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 …
High-temperature superconductivity in alkaline and rare earth polyhydrides at high pressure: A theoretical perspective
The theoretical exploration of the phase diagrams of binary hydrides under pressure using
ab initio crystal structure prediction techniques coupled with first principles calculations has …
ab initio crystal structure prediction techniques coupled with first principles calculations has …
First-principles demonstration of superconductivity at 280 K in hydrogen sulfide with low phosphorus substitution
Recently, BCS superconductivity at 203 K has been observed in a highly compressed
hydrogen sulfide. We use first-principles calculations to systematically examine the effects of …
hydrogen sulfide. We use first-principles calculations to systematically examine the effects of …
Effect of covalent bonding on the superconducting critical temperature of the HS-Se system
Hydrogen-rich materials have attracted great interest since the recent discovery of
superconductivity at 203 K in highly compressed hydrogen sulfide. To probe the role of …
superconductivity at 203 K in highly compressed hydrogen sulfide. To probe the role of …
Correlation effects on electron-phonon coupling in semiconductors: Many-body theory along thermal lines
B Monserrat - Physical Review B, 2016 - APS
A method is proposed for the inclusion of electron correlation in the calculation of the
temperature dependence of band structures arising from electron-phonon coupling. It relies …
temperature dependence of band structures arising from electron-phonon coupling. It relies …
Functional form of the superconducting critical temperature from machine learning
Predicting the critical temperature T c of new superconductors is a notoriously difficult task,
even for electron-phonon paired superconductors, for which the theory is relatively well …
even for electron-phonon paired superconductors, for which the theory is relatively well …
Electron–phonon coupling from finite differences
B Monserrat - Journal of Physics: Condensed Matter, 2018 - iopscience.iop.org
The interaction between electrons and phonons underlies multiple phenomena in physics,
chemistry, and materials science. Examples include superconductivity, electronic transport …
chemistry, and materials science. Examples include superconductivity, electronic transport …
Perspective: Role of structure prediction in materials discovery and design
RJ Needs, CJ Pickard - Apl Materials, 2016 - pubs.aip.org
Materials informatics owes much to bioinformatics and the Materials Genome Initiative has
been inspired by the Human Genome Project. But there is more to bioinformatics than …
been inspired by the Human Genome Project. But there is more to bioinformatics than …
Possible “magnéli” phases and self-alloying in the superconducting sulfur hydride
We theoretically give an infinite number of metastable crystal structures for the
superconducting sulfur hydride H x S under pressure. Previously predicted crystalline …
superconducting sulfur hydride H x S under pressure. Previously predicted crystalline …