Examples

Here we outline the examples available.

Examples from our CPC paper

The original examples from our Computer Physics Communications paper [1] are kept in our GitHub repository. These are scripts that compute XAS and RIXS for particular physical models including:

• Single atom model for Ni. See Ref. [1] section 5.1.

• A two-site Ir-Ir cluster model. See Ref. [1] section 5.2. This allows the modeling of dimer excitations in RIXS where electrons transition between atoms. We used this model in our manuscript on Ba5AlIr2O11. [2]

• Anderson impurity model. See Ref. [1] section 5.3. This addresses Ba2YOsO6.

Extended examples

Additional examples are available here. Thus far we have addressed.

• Single atom and Anderson impurity models for Ba2YOsO6.

• Two-site cluster for Ba3InIr2O9.

• Single atom model for La2NiO4 taken from Ref. [3] extended to show how spin direction can influence XAS and RIXS spectra.

• Single atom model for LaNiO3 heterostructures taken from Ref. [4].

• Heavy fermion example for plutonium O-edge

• Single atom model for pyrochlore iridates taking into account differently oriented octahedra.

• Single atom model for O-edge RIXS on URu2Si2 from including both 5f and 5d orbitals from Ref. [5].

• Single atom model for L-edge RIXS on URu2Si2 from Ref. [6].

Footnotes

[1] (1,2,3,4)

Y. Wang et al., Comput. Phys. Commun 243, 151-165 (2019)

[2]

Y. Wang et al., Phys. Rev. Lett. 122, 106401 (2019).

[3]

G. Fabbris et al., Phys. Rev. Lett. 118, 156402 (2017)

[4]

G. Fabbris et al., Phys. Rev. Lett. 117, 147401 (2016)

[5]

L. Andrew Wray et al., Phys. Rev. Lett. 114, 236401 (2015)

[6]

Y. Wang et al., Phys. Rev. B 96, 085146 (2017)