Anharmonicity Reveals the Tunability of the Charge Density Wave Orders in Monolayer VSe2

VSe2 is a layered compound that has attracted great attention due to its proximity to a ferromagnetic state that is quenched by its charge density wave (CDW) phase. In the monolayer limit, unrelated experiments have reported different CDW orders with different transition temperatures, making this mo...

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Autores: Otero Fumega, Adolfo, Diego López, Josu, Pardo, Víctor, Blanco Canosa, Santiago, Errea Lope, Ion
Tipo de recurso: artículo
Fecha de publicación:2023
País:España
Institución:Universidad del País Vasco
Repositorio:Addi. Archivo Digital para la Docencia y la Investigación
OAI Identifier:oai:addi.ehu.eus:10810/60947
Acceso en línea:http://hdl.handle.net/10810/60947
Access Level:acceso abierto
Palabra clave:anharmonic effects
charge density wave
competing orders
2D materials
van der Waals interactions
strain
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spelling Anharmonicity Reveals the Tunability of the Charge Density Wave Orders in Monolayer VSe2Otero Fumega, AdolfoDiego López, JosuPardo, VíctorBlanco Canosa, SantiagoErrea Lope, Ionanharmonic effectscharge density wavecompeting orders2D materialsvan der Waals interactionsstrainVSe2 is a layered compound that has attracted great attention due to its proximity to a ferromagnetic state that is quenched by its charge density wave (CDW) phase. In the monolayer limit, unrelated experiments have reported different CDW orders with different transition temperatures, making this monolayer very controversial. Here we perform first-principles nonperturbative anharmonic phonon calculations in monolayer VSe2 in order to estimate the CDW order and the corresponding transition temperature. They reveal that monolayer VSe2 develops two independent charge density wave orders that compete as a function of strain. Variations of only 1.5% in the lattice parameter are enough to stabilize one order or the other. Moreover, we analyze the impact of external Lennard-Jones interactions, showing that these can act together with anharmonicity to suppress the CDW orders. Our results solve previous experimental contradictions, highlighting the high tunability and substrate dependency of the CDW orders of monolayer VSe2.We acknowledge the computational resources provided by the CESGA and the Aalto Science-IT project. A.O.F. acknowledges the financial support received through the Academy of Finland Project No. 349696. J.D. thanks the Department of Education of the Basque Government for a predoctoral fellowship (Grant No. PRE-2020-1-0220). We thank the Ministry of Science and Education of Spain for financial support through the projects PGC2018-101334-A-C22, GC2018-101334-B-C21, PID2021-122609NB-C22. I.E. acknowledges funding from the Department of Education, Universities and Research of the Eusko Jaurlaritza, and the University of the Basque Country UPV/EHU (Grant No. IT1527-22).American Chemical Society202320232023info:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10810/60947reponame:Addi. Archivo Digital para la Docencia y la Investigacióninstname:Universidad del País VascoInglésinfo:eu-repo/grantAgreement/MICIU/PGC2018-101334-A-C22/info:eu-repo/grantAgreement/MICIU/GC2018-101334-B-C21/info:eu-repo/grantAgreement/MICINN/PID2021-122609NB-C22/https://pubs.acs.org/doi/10.1021/acs.nanolett.2c04584info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by/3.0/es/© 2023 The Authors. Published by American Chemical Society. Attribution 4.0 International (CC BY 4.0)Atribución 3.0 Españaoai:addi.ehu.eus:10810/609472026-06-18T09:23:17Z
dc.title.none.fl_str_mv Anharmonicity Reveals the Tunability of the Charge Density Wave Orders in Monolayer VSe2
title Anharmonicity Reveals the Tunability of the Charge Density Wave Orders in Monolayer VSe2
spellingShingle Anharmonicity Reveals the Tunability of the Charge Density Wave Orders in Monolayer VSe2
Otero Fumega, Adolfo
anharmonic effects
charge density wave
competing orders
2D materials
van der Waals interactions
strain
title_short Anharmonicity Reveals the Tunability of the Charge Density Wave Orders in Monolayer VSe2
title_full Anharmonicity Reveals the Tunability of the Charge Density Wave Orders in Monolayer VSe2
title_fullStr Anharmonicity Reveals the Tunability of the Charge Density Wave Orders in Monolayer VSe2
title_full_unstemmed Anharmonicity Reveals the Tunability of the Charge Density Wave Orders in Monolayer VSe2
title_sort Anharmonicity Reveals the Tunability of the Charge Density Wave Orders in Monolayer VSe2
dc.creator.none.fl_str_mv Otero Fumega, Adolfo
Diego López, Josu
Pardo, Víctor
Blanco Canosa, Santiago
Errea Lope, Ion
author Otero Fumega, Adolfo
author_facet Otero Fumega, Adolfo
Diego López, Josu
Pardo, Víctor
Blanco Canosa, Santiago
Errea Lope, Ion
author_role author
author2 Diego López, Josu
Pardo, Víctor
Blanco Canosa, Santiago
Errea Lope, Ion
author2_role author
author
author
author
dc.subject.none.fl_str_mv anharmonic effects
charge density wave
competing orders
2D materials
van der Waals interactions
strain
topic anharmonic effects
charge density wave
competing orders
2D materials
van der Waals interactions
strain
description VSe2 is a layered compound that has attracted great attention due to its proximity to a ferromagnetic state that is quenched by its charge density wave (CDW) phase. In the monolayer limit, unrelated experiments have reported different CDW orders with different transition temperatures, making this monolayer very controversial. Here we perform first-principles nonperturbative anharmonic phonon calculations in monolayer VSe2 in order to estimate the CDW order and the corresponding transition temperature. They reveal that monolayer VSe2 develops two independent charge density wave orders that compete as a function of strain. Variations of only 1.5% in the lattice parameter are enough to stabilize one order or the other. Moreover, we analyze the impact of external Lennard-Jones interactions, showing that these can act together with anharmonicity to suppress the CDW orders. Our results solve previous experimental contradictions, highlighting the high tunability and substrate dependency of the CDW orders of monolayer VSe2.
publishDate 2023
dc.date.none.fl_str_mv 2023
2023
2023
dc.type.none.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv http://hdl.handle.net/10810/60947
url http://hdl.handle.net/10810/60947
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv info:eu-repo/grantAgreement/MICIU/PGC2018-101334-A-C22/
info:eu-repo/grantAgreement/MICIU/GC2018-101334-B-C21/
info:eu-repo/grantAgreement/MICINN/PID2021-122609NB-C22/
https://pubs.acs.org/doi/10.1021/acs.nanolett.2c04584
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by/3.0/es/
Atribución 3.0 España
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by/3.0/es/
Atribución 3.0 España
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
dc.source.none.fl_str_mv reponame:Addi. Archivo Digital para la Docencia y la Investigación
instname:Universidad del País Vasco
instname_str Universidad del País Vasco
reponame_str Addi. Archivo Digital para la Docencia y la Investigación
collection Addi. Archivo Digital para la Docencia y la Investigación
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15.301629

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