First-principles study of the gap in the spin excitation spectrum of the CrI${}_3$ honeycomb ferromagnet

Abstract

The nature of the gap observed at the zone border in the spin-excitation spectrum of CrI${}_3$ quasi-2D 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 inter-layer 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.

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Cited by in corpus (6)

• Magnon-phonon interactions enhance the gap at the Dirac point in the spin-wave spectra of CrI${}_3$ two-dimensional magnets
• Tunable magnon topology in monolayer CrI${}_3$ under external stimuli
• Thermal Hall effect in a van der Waals ferromagnet CrI3
• Magnons from time-dependent density-functional perturbation theory and nonempirical Hubbard functionals
• Comparative study of magnetic exchange parameters and magnon dispersions in NiO and MnO from first principles
• Dynamical response of noncollinear spin systems at constrained magnetic moments