Unified <i>ab initio</i> description of Fröhlich electron-phonon interactions in two-dimensional and three-dimensional materials
Weng Hong Sio, Feliciano Giustino
Abstract
The Fr\"ohlich electron-phonon coupling is the interaction between electrons and long-wavelength longitudinal optical phonons. $A\phantom{\rule{0}{0ex}}b$ $i\phantom{\rule{0}{0ex}}n\phantom{\rule{0}{0ex}}i\phantom{\rule{0}{0ex}}t\phantom{\rule{0}{0ex}}i\phantom{\rule{0}{0ex}}o$ calculations of Fr\"ohlich couplings have seen much progress recently, but three-dimensional (3d) bulk materials and two-dimensional (2d) crystals require separate treatments. The authors present a first-principles approach that unifies the treatment of Fr\"ohlich couplings in 3d and 2d, and reduces to existing methods in the limits of extended 3d crystals and isolated 2d slabs. This work may find applications in calculations of polarons, exciton-phonon couplings, transport coefficients, and superconductivity in 2d and 3d materials.