First-principles study of the gap in the spin excitation spectrum of the CrI₃ honeycomb ferromagnet

The nature of the gap observed at the zone border in the spin excitation spectrum of CrI₃ quasi-two-dimensional single crystals is still controversial. We perform first-principles calculations based on time-dependent density functional perturbation theory, which indicate that the observed gap results from a combination of spin-orbit and interlayer interaction effects. The former give rise to the anisotropic spin-spin interactions that are responsible for its very existence, while the latter determine both its displacement from the K point of the Brillouin zone, due to the in-plane lattice distortions induced by them, and an enhancement of its magnitude, in agreement with experiments and previous theoretical work based on a lattice model.

Identifier
Source https://archive.materialscloud.org/record/2023.97
Metadata Access https://archive.materialscloud.org/xml?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:1807
Provenance
Creator Gorni, Tommaso; Baseggio, Oscar; Delugas, Pietro; Timrov, Iurii; Baroni, Stefano
Publisher Materials Cloud
Publication Year 2023
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type Dataset
Discipline Materials Science and Engineering