Magnons in chromium trihalides calculated with the ab initio Bethe-Salpeter equation

In this paper, we present and benchmark our first-principles calculations of magnon dispersions and wave functions in monolayer Cr trihalides using the finite-momentum Bethe-Salpeter equation (BSE) to describe collective spin-flip excitations. We study the dependence of magnon dispersions on the halide species and resolve the small topological gap at the Dirac point in the magnon spectrum by including spin-orbit coupling. We analyze the obtained magnon wave functions to gain insight into magnon states in real and reciprocal space. We also compare our method with the Heisenberg spin model. This work advances the quantitative modeling of magnons, providing the starting point for studying magnon interactions in a first-principles BSE framework.

This archive includes all the inputs for DFT calculations in QuantumEspresso and GW-BSE with the Yambo code to reproduce the data in our paper.