Tommaso Gorni^1*, Oscar Baseggio^2*, Pietro Delugas^2*, Iurii Timrov^3*, Stefano Baroni^2,4*

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

* Corresponding authors emails: gornitom@gmail.com, obaseggi@sissa.it, pdelugas@sissa.it, iurii.timrov@epfl.ch, baroni@sissa.it

DOI10.24435/materialscloud:rb-24 [version v1]

Publication date: Jun 22, 2023

How to cite this record

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, Materials Cloud Archive 2023.97 (2023), https://doi.org/10.24435/materialscloud:rb-24

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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Keywords

CrI3 magnons TDDFT Dirac cone Quantum ESPRESSO MARVEL