Difinition of E2=0 for RIXS_L23M1

Dear developers,

I’d like to ask you the definition of E2=0 for L23M1 RIXS.

I’ve been trying to calculate RIXS L23M1 spectra to understand my experimental spectra of various 3d transition metals in Td symmetry (3d-TMs in semiconductors). I understand E2 for L23M45 RIXS, simple energy shift, thus I see elastic signals for L23M45 RIXS at E2=0.

Best regards,

Saki

, 2023/07/27 10:28, 2023/07/27 10:29

Dear Saki,

$E^1$ and $E^2$ are energy shifts of the spectra, such that $\omega_1$ refers to the energy of the incoming photon and $\omega_2$ to the energy difference of the incoming and outgoing photon.

However!!! In the Hamiltonians we make we normally do not set the zero of energy to the experimental value. All energies are relative so it does not really matter. In particular we normally do not set an onsite energy for orbitals in filled shells. If you look at XAS calculations (NiO $L_{2,3}$ edge for example) you will find that the spectrum is centred around 0. We then shift the energy by hand to the experimental value. The same is true for RIXS calculations. You will have to shift the spectra (map) afterwards to the correct core level energy.

Maurits

, 2023/07/27 11:34

Dear Maurits,

I’m a very beginner in Quanty. I just started 7 days ago, and I’m really enjoying learning it using the files and texts from the webpage Workshops in Heidelberg 2022!

I found the XAS spectrum was centred around zero and I noticed I should shift the spectra. But I’m a bit confused about which energy I should use. For example, in the input file 11_RIXS_L23M1.Quanty for NiO based on the crystal field theory, I find

energyshift=857.6

energyshiftM1=110.8

in the Gnuplot plot part (unfortunately, this part of input files does not work on my PC, although Gnuplot itself works properly…).

I find 110.8 eV as the M1 absorption edge energy of Ni in some databases, but I can’t find 857.6 eV or near one.

Best regards,

Saki