Problem with Co 2p XPS simulation

asked by Sayari Ghatak (2025/09/03 10:03)

Hello everyone,

I am trying to simulate Co³⁺ (3d⁶) 2p XPS spectra for LaCoO₃ using Quanty (v0.81 beta, running under Ubuntu/WSL).

My goal is to compare experimental Co 2p spectra at different temperatures with CTM-style multiplet calculations (LS, IS, HS states).

I tried constructing my Hamiltonian with: 

Udd = NewOperator("U", NF, NB, {2,2}, {F0dd, F2dd, F4dd})
Upd = NewOperator("U", NF, NB, {1,2}, {F0pd, G1pd, G3pd})
OpSOC_3d = NewOperator("ldots", NF, NB, {2}, {zeta_3d})
OpSOC_2p = NewOperator("ldots", NF, NB, {1}, {zeta_2p})
CF = NewOperator("CF", NF, NB, {2}, {tenDq})

But I keep getting the error: bad argument #2 to 'NewOperator' (table expected, got number) I’m confused about the correct argument structure for NewOperator(“U”, …) and NewOperator(“CF”, …) in the current Quanty build.

For “U”: should it be NewOperator(“U”, NF, NB, {l,l}, {F0,F2,F4}) ?

For “CF”: is it NewOperator(“CF”, NF, NB, {l}, {10Dq}) ?

If anyone has a working Co 2p XPS example script (with Udd, Upd, SOC, and 10Dq) that runs in Quanty v0.81, that would be extremely helpful.

Ultimately I’d like to reproduce Co 2p spectra in LaCoO₃ to identify whether intermediate spin states are present.

Thanks a lot in advance!

— Sayari Ghatak, PhD student (Materials Science)

Answers

, 2025/09/03 14:41

Dear Sayari,

I would suggest to start with the example you find here https://git.quanty.org:4443/Haverkort/tutorials/-/tree/main/08_Materials/NiO/02%20NiO%20Ligand%20field%20theory/17%20cPES%20L23?ref_type=heads and modify it to get the 2p XPS for Co.

You will need to modify the following set of parameters 

 
-- number of electrons (formal valence)
nd = 8                    --> 6
-- parameters from experiment (core level PES)
Udd     =  7.3
Upd     =  8.5
Delta   =  4.7
-- parameters obtained from DFT (PRB 85, 165113 (2012))
F2dd    = 11.14 
F4dd    =  6.87
F2pd    =  6.67
G1pd    =  4.92
G3pd    =  2.80
tenDq   =  0.56
tenDqL  =  1.44
Veg     =  2.06
Vt2g    =  1.21
zeta_3d =  0.081
zeta_2p = 11.51
Bz      =  0.000001
Hz      =  0.120           --> 0

for the other parameters see Phys. Rev. Lett. 97, 176405. The Hartree Fock values of the Slater integrals you can find on page 156 of https://kups.ub.uni-koeln.de/1455/ or https://arxiv.org/abs/cond-mat/0505214.

If you want to understand how this example works you can also look at the examples found here https://git.quanty.org:4443/Haverkort/tutorials/-/tree/main/08_Materials/NiO/02%20NiO%20Ligand%20field%20theory?ref_type=heads

best wishes, Maurits

, 2025/09/03 14:47, 2025/09/03 14:47

Dear Sayari,

you can find the documentation of the operators

Coulomb repulsion operator (U)

Crystal Field

Maurits

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