Article (Scientific journals)
Spectroscopic signatures of nonpolarons: the case of diamond.
de Abreu, Joao C; Nery, Jean Paul; Giantomassi, Matteo et al.
2022In Physical Chemistry Chemical Physics, 24 (20), p. 12580-12591
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Keywords :
Physical and Theoretical Chemistry; General Physics and Astronomy
Abstract :
[en] 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.
Research center :
CESAM - Complex and Entangled Systems from Atoms to Materials - ULiège
Disciplines :
Physics
Author, co-author :
de Abreu, Joao C ;  nanomat/Q-MAT/CESAM and European Theoretical Spectroscopy Facility, Université de Liège, B-4000, Belgium. jcabreu@uliege.be
Nery, Jean Paul;  Dipartimento di Fisica, Università di Roma La Sapienza, I-00185 Roma, Italy
Giantomassi, Matteo ;  UCLouvain, Institute of Condensed Matter and Nanosciences (IMCN), Chemin des Étoiles 8, B-1348 Louvain-la-Neuve, Belgium
Gonze, Xavier;  UCLouvain, Institute of Condensed Matter and Nanosciences (IMCN), Chemin des Étoiles 8, B-1348 Louvain-la-Neuve, Belgium ; Skolkovo Institute of Science and Technology, Moscow, Russia
Verstraete, Matthieu  ;  Université de Liège - ULiège > Complex and Entangled Systems from Atoms to Materials (CESAM)
Language :
English
Title :
Spectroscopic signatures of nonpolarons: the case of diamond.
Publication date :
25 May 2022
Journal title :
Physical Chemistry Chemical Physics
ISSN :
1463-9076
eISSN :
1463-9084
Publisher :
Royal Society of Chemistry (RSC), England
Volume :
24
Issue :
20
Pages :
12580-12591
Peer reviewed :
Peer Reviewed verified by ORBi
Tags :
CÉCI : Consortium des Équipements de Calcul Intensif
Tier-1 supercomputer
Name of the research project :
ALPS
Funders :
FWB - Fédération Wallonie-Bruxelles [BE]
F.R.S.-FNRS - Fonds de la Recherche Scientifique [BE]
PRACE - Partnership for Advanced Computing in Europe [BE]
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since 27 May 2022

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