On the stability of the electronic system in transition metal dichalcogenides

Based on first-principles calculations, we prove that the origin of charge-density wave formation in metallic layered transition metal dichalcogenides (TMDC) is not due to an electronic effect, like the Fermi surface (FS) nesting, as it had been proposed. In particular, we consider NbSe2, NbS2, TaSe...

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Autores principales:	Faraggi, M.N., Zubizarreta, X., Arnau, A., Silkin, V.M.
Formato:	JOUR
Materias:	chargedensity wave systems dielectic response function transition metals and alloys Calculations Charge density Charge density waves Electron-phonon interactions Metallurgy Metals Phonons Charge density wave formation Charge-density-wave systems Electron susceptibility First-principles calculation Layered transition metal dichalcogenides Response functions Transition metal dichalcogenides Transition metals and alloys Transition metals
Acceso en línea:	http://hdl.handle.net/20.500.12110/paper_09538984_v28_n18_p_Faraggi
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	todo:paper_09538984_v28_n18_p_Faraggi
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spelling	todo:paper_09538984_v28_n18_p_Faraggi2023-10-03T15:51:31Z On the stability of the electronic system in transition metal dichalcogenides Faraggi, M.N. Zubizarreta, X. Arnau, A. Silkin, V.M. chargedensity wave systems dielectic response function transition metals and alloys Calculations Charge density Charge density waves Electron-phonon interactions Metallurgy Metals Phonons Charge density wave formation Charge-density-wave systems Electron susceptibility First-principles calculation Layered transition metal dichalcogenides Response functions Transition metal dichalcogenides Transition metals and alloys Transition metals Based on first-principles calculations, we prove that the origin of charge-density wave formation in metallic layered transition metal dichalcogenides (TMDC) is not due to an electronic effect, like the Fermi surface (FS) nesting, as it had been proposed. In particular, we consider NbSe2, NbS2, TaSe2, and TaS2 as representative examples of 2H-TMDC polytypes. Our main result consists that explicit inclusion of the matrix elements in first-principles calculations of the electron susceptibility removes, due to strong momentum dependence of the matrix elements, almost all the information about the FS topologies in the resulting . This finding strongly supports an interpretation in which the momentum dependence of the electron-phonon interaction is the only reason why the phenomenon of charge-density waves appears in this class of materials. © 2016 IOP Publishing Ltd. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_09538984_v28_n18_p_Faraggi
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-134
collection	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic	chargedensity wave systems dielectic response function transition metals and alloys Calculations Charge density Charge density waves Electron-phonon interactions Metallurgy Metals Phonons Charge density wave formation Charge-density-wave systems Electron susceptibility First-principles calculation Layered transition metal dichalcogenides Response functions Transition metal dichalcogenides Transition metals and alloys Transition metals
spellingShingle	chargedensity wave systems dielectic response function transition metals and alloys Calculations Charge density Charge density waves Electron-phonon interactions Metallurgy Metals Phonons Charge density wave formation Charge-density-wave systems Electron susceptibility First-principles calculation Layered transition metal dichalcogenides Response functions Transition metal dichalcogenides Transition metals and alloys Transition metals Faraggi, M.N. Zubizarreta, X. Arnau, A. Silkin, V.M. On the stability of the electronic system in transition metal dichalcogenides
topic_facet	chargedensity wave systems dielectic response function transition metals and alloys Calculations Charge density Charge density waves Electron-phonon interactions Metallurgy Metals Phonons Charge density wave formation Charge-density-wave systems Electron susceptibility First-principles calculation Layered transition metal dichalcogenides Response functions Transition metal dichalcogenides Transition metals and alloys Transition metals
description	Based on first-principles calculations, we prove that the origin of charge-density wave formation in metallic layered transition metal dichalcogenides (TMDC) is not due to an electronic effect, like the Fermi surface (FS) nesting, as it had been proposed. In particular, we consider NbSe2, NbS2, TaSe2, and TaS2 as representative examples of 2H-TMDC polytypes. Our main result consists that explicit inclusion of the matrix elements in first-principles calculations of the electron susceptibility removes, due to strong momentum dependence of the matrix elements, almost all the information about the FS topologies in the resulting . This finding strongly supports an interpretation in which the momentum dependence of the electron-phonon interaction is the only reason why the phenomenon of charge-density waves appears in this class of materials. © 2016 IOP Publishing Ltd.
format	JOUR
author	Faraggi, M.N. Zubizarreta, X. Arnau, A. Silkin, V.M.
author_facet	Faraggi, M.N. Zubizarreta, X. Arnau, A. Silkin, V.M.
author_sort	Faraggi, M.N.
title	On the stability of the electronic system in transition metal dichalcogenides
title_short	On the stability of the electronic system in transition metal dichalcogenides
title_full	On the stability of the electronic system in transition metal dichalcogenides
title_fullStr	On the stability of the electronic system in transition metal dichalcogenides
title_full_unstemmed	On the stability of the electronic system in transition metal dichalcogenides
title_sort	on the stability of the electronic system in transition metal dichalcogenides
url	http://hdl.handle.net/20.500.12110/paper_09538984_v28_n18_p_Faraggi
work_keys_str_mv	AT faraggimn onthestabilityoftheelectronicsystemintransitionmetaldichalcogenides AT zubizarretax onthestabilityoftheelectronicsystemintransitionmetaldichalcogenides AT arnaua onthestabilityoftheelectronicsystemintransitionmetaldichalcogenides AT silkinvm onthestabilityoftheelectronicsystemintransitionmetaldichalcogenides
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On the stability of the electronic system in transition metal dichalcogenides

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