Spectroscopic signatures of nonpolarons: the case of diamond

de Abreu, Joao C. [nanomat/Q-MAT/CESAM and European Theoretical Spectroscopy Facility, Universite´ de Lie`ge, B-4000, Belgium.] Nery, Jean Paul [Dipartimento di Fisica, Universita` di Roma La Sapienza, I-00185 Roma, Italy] Giantomassi, Matteo [UCL] Gonze, Xavier [UCL] Verstraete, Matthieu J. [nanomat/Q-MAT/CESAM and European Theoretical Spectroscopy Facility, Universite´ de Lie`ge, B-4000, Belgium.]

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 nonpolar 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 Fro¨hlich 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 lowestorder 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.