Electron-phonon interactions from first principles

By Feliciano Giustino. 2016

1,019 citations recorded by the source corpus.

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 century, predictive non-empirical calculations have become feasible only during the past two decades. Today it is possible to calculate from first principles many materials properties related to the electron-phonon interaction, including the critical temperature of conventional superconductors, the carrier mobility in semiconductors, the temperature dependence of optical spectra in direct and indirect-gap semiconductors, the relaxation rates of photoexcited carriers, the electron mass renormalization in angle-resolved photoelectron spectra, and the non-adiabatic corrections to phonon dispersion relations. Here we review the theoretical and computational framework underlying modern electron-phonon calculations from first principles, as well as landmark investigations of the electron-phonon interaction in real materials. In the first part of the article we summarize the elementary theory of electron-phonon interactions and their calculations based on density-functional theory. In the second part we discuss a general field-theoretic formulation of the electron-phonon problem, and establish the connection with practical first-principles calculations. In the third part we review a number of recent investigations of electron-phonon interactions in the areas of vibrational spectroscopy, photoelectron spectroscopy, optical spectroscopy, transport, and superconductivity.

Subfields: Condensed Matter Physics, Inorganic Chemistry

View Paper: https://www.semanticscholar.org/paper/34d4449af82187119a756a658e3709572e774416

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In Condensed Matter Physics

1. J. A. Flores-Livas
2. J. Moore
3. Ryotaro Arita
4. M. Eremets
5. G. Profeta
6. A. Sanna
7. Bernhard Keimer
8. L. Boeri

In Inorganic Chemistry

1. J. Moore
2. Bernhard Keimer

Citations in the corpus

• A perspective on conventional high-temperature superconductors at high pressure: Methods and materials (2019, background): “The problem of correlated electron-nuclear dynamics is enormously complex, however for systems close to equilibrium, theoretical methods are able to describe accurately and efficiently the nuclear dynamics and electron-phonon coupling [195, 260, 203].”
• The physics of quantum materials (2017, background): “Ab initio methods now also yield accurate values for the transition temperatures of conventional superconductors with weakly correlated electrons, ranging from Pb to MgB 2 (refs 20,21).”