2019/06/20 by Weng Hong Sio, Carla Verdi, Samuel Ponce +1 · 1 citation
Physics and Astronomy · #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevlett.122.246403
published as PhysRevLett.122.246403 (2019) · 2 figures
arxiv created 2019/06/20 · arxiv updated 2019/06/21
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.