Quanty4RIXS: a program for crystal field multiplet calculations of RIXS and RIXS-MCD spectra using Quanty

Area of Science:

• Condensed Matter Physics
• Atomic, Molecular, and Optical Physics
• Computational Physics

Background:

• Resonant Inelastic X-ray Scattering (RIXS) is a powerful technique for probing electronic structures.
• RIXS calculations require accurate quantum mechanical parameters and definitions.
• Existing computational tools may lack specific functionalities or user-friendliness for certain calculations.

Purpose of the Study:

• To provide instructions and a program (Quanty4RIXS) for calculating various RIXS and RIXS-MCD spectra.
• To facilitate the computation of 1s-2p RIXS, 1s-2p RIXS-Magnetic Circular Dichroism (MCD), 1s-XAS, and 2p-3d RIXS spectra.
• To offer a free, adaptable tool for researchers in condensed matter and atomic physics.

Main Methods:

• Development of a MATLAB-based program, Quanty4RIXS.
• Inclusion of Hartree-Fock values for Slater integrals and spin-orbit interactions for 3d transition metal ions.
• Generation of .lua scripts containing necessary parameters and quantum mechanical definitions for Quanty software.

Main Results:

• Quanty4RIXS program provides a user-friendly interface for complex RIXS calculations.
• The program successfully computes 1s-2p RIXS, 1s-2p RIXS-MCD, 1s-XAS, and 2p-3d RIXS spectra.
• Included parameters and scripts enable accurate quantum mechanical definitions for calculations.

Conclusions:

• Quanty4RIXS simplifies and enhances the calculation of RIXS and related spectra.
• The program's flexibility allows for further customization and adaptation by users.
• This tool serves as a valuable resource for researchers utilizing RIXS spectroscopy.