Electron-electron and electron-phonon correlation effects on the finite temperature electronic and optical properties of zb-GaN

Abstract

We combine the effect of the electron-electron and electron-phonon interactions to study the electronic and optical properties of zb-GaN. We show that only by treating the two effects at the same time it is possible to obtain an unprecedented agreement of the zero and finite-temperature electronic gaps and absorption spectra with the experimental results. Compared to the state-of-the-art results our calculations predict a large effect on the main absorption peak position and width as well as on the overall absorption lineshape. These important modifications are traced back to the combined electron-phonon damping mechanism and non uniform GW level corrections. Our results demonstrate the importance of treating on equal footing the electron and phonon mediated correlation effects to obtain an accurate description of the III-nitrides group physical properties.

6 pages, 3 figures

References in corpus (4)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• {\it Ab--initio} finite temperature excitons
• Verification of first-principles codes: comparison of total energies, phonon frequencies, electron-phonon coupling and zero-point motion correction to the gap between ABINIT and QE/Yambo
• Strong renormalization of the electronic band gap due to lattice polarization in the GW formalism

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