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

Adolfo Otero Fumega; Josu Diego; Victor Pardo; Santiago Blanco-Canosa; Ion Errea

doi:10.1021/acs.nanolett.2c04584

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

Adolfo Otero Fumega^*, Josu Diego, Victor Pardo, Santiago Blanco-Canosa, Ion Errea

^*Corresponding author for this work

Research output: Contribution to journal › Article › Scientific › peer-review

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Abstract

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.

Original language	English
Pages (from-to)	1794–1800
Number of pages	7
Journal	Nano Letters
Volume	23
Issue number	5
DOIs	https://doi.org/10.1021/acs.nanolett.2c04584
Publication status	Published - 8 Mar 2023
MoE publication type	A1 Journal article-refereed

Keywords

2D materials
anharmonic effects
charge density wave
competing orders
strain
van der Waals interactions

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10.1021/acs.nanolett.2c04584Licence: CC BY

SCI_Fumega_etal_Nano Letters_2023Final published version, 2.58 MBLicence: CC BY

Cite this

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title = "Anharmonicity Reveals the Tunability of the Charge Density Wave Orders in Monolayer VSe2",

abstract = "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.",

keywords = "2D materials, anharmonic effects, charge density wave, competing orders, strain, van der Waals interactions",

author = "Fumega, {Adolfo Otero} and Josu Diego and Victor Pardo and Santiago Blanco-Canosa and Ion Errea",

note = "Funding Information: 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). Publisher Copyright: {\textcopyright} 2023 The Authors. Published by American Chemical Society.",

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doi = "10.1021/acs.nanolett.2c04584",

language = "English",

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pages = "1794–1800",

journal = "Nano Letters",

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T1 - Anharmonicity Reveals the Tunability of the Charge Density Wave Orders in Monolayer VSe2

AU - Fumega, Adolfo Otero

AU - Diego, Josu

AU - Pardo, Victor

AU - Blanco-Canosa, Santiago

AU - Errea, Ion

N1 - Funding Information: 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). Publisher Copyright: © 2023 The Authors. Published by American Chemical Society.

PY - 2023/3/8

Y1 - 2023/3/8

N2 - 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.

AB - 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.

KW - 2D materials

KW - anharmonic effects

KW - charge density wave

KW - competing orders

KW - strain

KW - van der Waals interactions

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DO - 10.1021/acs.nanolett.2c04584

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EP - 1800

JO - Nano Letters

JF - Nano Letters

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ER -

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

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

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