Issue 20, 2022

Spectroscopic signatures of nonpolarons: the case of diamond

Abstract

Polarons are quasi-particles made from electrons interacting with vibrations in crystal lattices. They derive their name from the strong electron-vibration polar interactions in ionic systems, that induce spectroscopic and optical signatures of such quasi-particles. In this paper, we focus on diamond, a non-polar crystal with inversion symmetry which nevertheless shows interesting signatures stemming from electron-vibration interactions, better denoted “nonpolaron” signatures in this case. The (non)polaronic effects are produced by short-range crystal fields, while long-range quadrupoles only have a small influence. The corresponding many-body spectral function has a characteristic energy dependence, showing a plateau structure that is similar to but distinct from the satellites observed in the polar Fröhlich case. We determine the temperature-dependent spectral function of diamond by two methods: the standard Dyson–Migdal approach, which calculates electron–phonon interactions within the lowest-order expansion of the self-energy, and the cumulant expansion, which includes higher orders of electron–phonon interactions. The latter corrects the nonpolaron energies and broadening, providing a more realistic spectral function, which we examine in detail for both conduction and valence band edges.

Graphical abstract: Spectroscopic signatures of nonpolarons: the case of diamond

Supplementary files

Article information

Article type
Paper
Submitted
01 mar 2022
Accepted
06 maj 2022
First published
09 maj 2022

Phys. Chem. Chem. Phys., 2022,24, 12580-12591

Spectroscopic signatures of nonpolarons: the case of diamond

J. C. de Abreu, J. P. Nery, M. Giantomassi, X. Gonze and M. J. Verstraete, Phys. Chem. Chem. Phys., 2022, 24, 12580 DOI: 10.1039/D2CP01012G

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