Polarons from first principles, without supercells

Abstract

We develop a formalism and a computational method to study polarons in insulators and semi-conductors from first principles. Unlike in standard calculations requiring large supercells, we solve a secular equation involving phonons and electron-phonon matrix elements from density-functional perturbation theory, in a spirit similar to the Bethe-Salpeter equation for excitons. We show that our approach describes seamlessly large and small polarons, and we illustrate its capability by calculating wavefunctions, formation energies, and spectral decomposition of polarons in LiF and Li2O2.

2 figures

References in corpus (5)

• Advanced capabilities for materials modelling with Quantum ESPRESSO
• Fermi-Polaron: Diagrammatic Monte Carlo for Divergent Sign-Alternating Series
• Ab initio theory of polarons: formalism and applications
• Electron-phonon interaction in the t-J model
• Interband and polaronic excitations in YTiO3 from first principles

Cited by in corpus (1)

• Ab initio theory of polarons: formalism and applications