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. Our results solve previous experimental contradictions, highlighting the high tunability and substrate dependency of the CDW orders of monolayer VSe₂.

SUBMITTER: Fumega AO 

PROVIDER: S-EPMC9999451 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature