charge density waves; excitonic insulator; spontaneous symmetry breaking
Résumé :
[en] The charge density wave instability in one-dimensional semimetals is usually explained through a Peierls-like mechanism, where the coupling of electrons and phonons induces a periodic lattice distortion along certain modes of vibration, leading to a gap opening in the electronic band structure and to a lowering of the symmetry of the lattice. In this work, we study two prototypical Peierls systems: the one-dimensional carbon chain and the monatomic hydrogen chain with accurate ab initio calculations based on quantum Monte Carlo and hybrid density functional theory. We demonstrate that in one-dimensional semimetals at T=0, a purely electronic instability can exist independently of a lattice distortion. It is induced by spontaneous formation of low energy electron-hole pairs resulting in the electronic band gap opening, i.e., the destabilization of the semimetallic phase is due to an excitonic mechanism.
Centre de recherche :
ULHPC - University of Luxembourg: High Performance Computing
Disciplines :
Physique
Auteur, co-auteur :
BARBORINI, Matteo ; University of Luxembourg > Faculty of Science, Technology and Medicine (FSTM) > Department of Physics and Materials Science (DPHYMS)
Calandra, Matteo
Mauri, Francesco
WIRTZ, Ludger ; University of Luxembourg > Faculty of Science, Technology and Medicine (FSTM) > Department of Physics and Materials Science (DPHYMS)
CUDAZZO, Pier Luigi ; University of Luxembourg > Faculty of Science, Technology and Medicine (FSTM) > Department of Physics and Materials Science (DPHYMS)
Co-auteurs externes :
yes
Langue du document :
Anglais
Titre :
Excitonic-insulator instability and Peierls distortion in one-dimensional semimetals
Date de publication/diffusion :
2022
Titre du périodique :
Physical Review. B
ISSN :
2469-9950
eISSN :
2469-9969
Maison d'édition :
American Physical Society
Volume/Tome :
105
Fascicule/Saison :
7
Pagination :
075122
Peer reviewed :
Peer reviewed vérifié par ORBi
Focus Area :
Physics and Materials Science Computational Sciences
Projet FnR :
FNR13376969 - Anharmonic And Exchange Interactions In Phonon Spectra, 2018 (01/01/2020-30/06/2024) - Ludger Wirtz
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