Published June 22, 2023 | Version v1
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First-principles study of the gap in the spin excitation spectrum of the CrI₃ honeycomb ferromagnet

  • 1. LPEM, ESPCI Paris, PSL Research University, CNRS, Sorbonne Université, 75005 Paris, France, European Union
  • 2. SISSA - Scuola Internazionale Superiore di Studi Avanzati, 34136 Trieste, Italy, European Union
  • 3. Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland
  • 4. CNR - Istituto dell'Officina dei Materiali, SISSA, 34136 Trieste, Italy, European Union

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Description

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.

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References

Preprint (Preprint where the data is discussed)
Tommaso Gorni, Oscar Baseggio, Pietro Delugas, Iurii Timrov, Stefano Baroni, "First-principles study of the gap in the spin excitation spectrum of the CrI3 honeycomb ferromagnet", arXiv:2212.09516.

Journal reference (Paper where the data is discussed)
Tommaso Gorni, Oscar Baseggio, Pietro Delugas, Iurii Timrov, and Stefano Baroni, Phys. Rev. B 107, L220410 (2023)., doi: 10.1103/PhysRevB.107.L220410