Correlation effects on electron-phonon coupling in semiconductors: many-body theory along thermal lines

Abstract

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 on an efficient exploration of the vibrational phase space along the recently introduced thermal lines. Using the $G_0{W}_0$ approximation, the temperature dependence of the direct gaps of diamond, silicon, lithium fluoride, magnesium oxide, and titanium dioxide is calculated. Within the proposed formalism, a single calculation at each temperature of interest is sufficient to obtain results of the same accuracy as in alternative, more expensive methods. It is shown that many-body contributions beyond semi-local density functional theory modify the electron-phonon coupling strength by almost $50$% in diamond, silicon, and titanium dioxide, but by less than $5$% in lithium flouride and magnesium oxide. The results reveal a complex picture regarding the validity of semi-local functionals for the description of electron-phonon coupling.

7 pages, 4 figures, and Supplemental Material

References in corpus (14)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Impact of the electron-electron correlation on phonon dispersions: failure of LDA and GGA functionals in graphene and graphite
• Phonon-assisted optical absorption in silicon from first principles
• {\it Ab--initio} finite temperature excitons
• Electron-Phonon Interactions and the Intrinsic Electrical Resistivity of Graphene
• Interplay of Coulomb and electron-phonon interactions in graphene
• Comparing electron-phonon coupling strength in diamond, silicon and silicon carbide: First-principles study
• Phonon-induced topological transitions and crossovers in Dirac materials
• The refractive index and electronic gap of water and ice increase with increasing pressure
• A path-integral molecular dynamics simulation of diamond
• Unified theory of electron-phonon renormalization and phonon-assisted optical absorption
• Phonon-induced topological insulation
• First-principles study of the mobility of SrTiO${}_3$
• Exploring approximations to the GW self-energy ionic gradients

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