Michael Schüler^1,2*, Thorsten Schmitt³, Philipp Werner²

1 Laboratory for Materials Simulations, Paul Scherrer Institute, CH-5232 Villigen PSI, Switzerland

2 Department of Physics, University of Fribourg, 1700 Fribourg, Switzerland

3 Photon Science Division, Swiss Light Source, Paul Scherrer Institute, CH-5232 Villigen PSI, Switzerland

* Corresponding authors emails: michael.schueler@psi.ch

DOI10.24435/materialscloud:ck-7m [version v1]

Publication date: Nov 16, 2022

How to cite this record

Michael Schüler, Thorsten Schmitt, Philipp Werner, Probing magnetic orbitals and Berry curvature with circular dichroism in resonant inelastic X-ray scattering, Materials Cloud Archive 2022.149 (2022), https://doi.org/10.24435/materialscloud:ck-7m

Description

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.

Materials Cloud sections using this data

Files

File name	Size	Description
tmdc-rixs-data.tar.gz MD5md5:2999258fcada984507708344ba0ef5ed	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.

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Keywords

MARVEL two-dimensional Quantum ESPRESSO Wannier functions