Publication date: Nov 16, 2022
Resonant inelastic X-ray scattering (RIXS) can probe localized excitations at selected atoms in materials, including particle-hole transitions from valence to the conduction bands. These transitions are governed by fundamental prop- erties of the corresponding Bloch wave-functions, including orbital and mag- netic degrees of freedom, and quantum geometric properties such as the Berry curvature. In particular, orbital angular momentum (OAM), which is closely linked to the Berry curvature, can exhibit a nontrivial momentum dependence. We demonstrate how information on such OAM textures can be extracted from the circular dichroism in RIXS. Based on accurate modeling with first-principles treatment of the key ingredient – the light-matter interaction – we simulate dichroic RIXS spectra for the prototypical transition metal dichalcogenide MoSe₂ and the two-dimensional topological insulator 1T′-MoS₂ . Guided by an in- tuitive picture for the optical selection rules, we discuss how the momentum- dependent OAM manifests itself in the dichroic RIXS signal if one controls the momentum transfer. Our calculations are performed for typical experimental geometries and parameter regimes, and demonstrate the possibility of observ- ing the predicted circular dichroism in forthcoming experiments. Thus, our work establishes a new avenue to observing Berry curvature and topological states in quantum materials. The simulated RIXS spectra and the scripts to generate the plots in this work are available in this archive.
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|317.5 MiB||Data archive, containing the Quantum Espresso + Wannier90 input files, the simulated RIXS spectra in HDF5 format, and Python plotting scripts for generating the plots in the paper.|
|2022.149 (version v1) [This version]||Nov 16, 2022||DOI10.24435/materialscloud:ck-7m|