Article (Scientific journals)
Excitonic-insulator instability and Peierls distortion in one-dimensional semimetals
Barborini, Matteo; Calandra, Matteo; Mauri, Francesco et al.
2022In Physical Review. B, 105 (7), p. 075122
Peer reviewed
 

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Keywords :
charge density waves; excitonic insulator; spontaneous symmetry breaking
Abstract :
[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.
Research center :
ULHPC - University of Luxembourg: High Performance Computing
Disciplines :
Physics
Author, co-author :
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)
External co-authors :
yes
Language :
English
Title :
Excitonic-insulator instability and Peierls distortion in one-dimensional semimetals
Publication date :
2022
Journal title :
Physical Review. B
ISSN :
2469-9969
Publisher :
American Physical Society
Volume :
105
Issue :
7
Pages :
075122
Peer reviewed :
Peer reviewed
Focus Area :
Physics and Materials Science
Computational Sciences
FnR Project :
FNR13376969 - Anharmonic And Exchange Interactions In Phonon Spectra, 2018 (01/01/2020-30/06/2024) - Ludger Wirtz
Funders :
FNR - Fonds National de la Recherche [LU]
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