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 quasitwo-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.
WOS:001123845700005
2023-06-30
107
22
L220410
REVIEWED
Funder | Grant Number |
European Union through the MAX Centre of Excellence for Supercomputing applications | 101093374 |
Italian MUR through the PRIN 2017 FERMAT | |
National Centre from OC, Big Data, and Quantum Computing | 200021-179138 |
Swiss National Science Foundation (SNSF) | 2017KFY7XF |
National Centre of Competence in Research (NCCR) MARVEL | |
CN00000013 | |