Dispersion of low-energy optical excitations in NiPS 3 explained by singlet polaron theory

Optical and resonant inelastic X-ray scattering (RIXS) experiments in the van der Waals antiferromagnet NiPS 3 have revealed narrow excitonic resonances near 1.5 eV whose microscopic origin remains under debate. In this work we study the momentum dependence of these excitations using the singlet-polaron theory (SPT) previously developed for NiPS 3. Within its framework, we calculate the spectral function of the corresponding effective model and extract the dispersion of the resulting quasiparticles. The theory naturally predicts two singlet excitations whose dynamics arise from their propagation in the zig-zag antiferromagnetic background (S=1) coupled to two-magnon processes. We show that the dispersion of the lowest-energy quasiparticle agrees very well with the excitonic dispersion measured by RIXS, reproducing both its overall shape and bandwidth along high-symmetry directions of the Brillouin zone. Our results provide a consistent interpretation of the optical excitations in terms of dispersive singlet polarons, and suggest that similar mechanisms may govern excitonic dynamics in other layered van der Waals antiferromagnets.