f-electrons treatment in AkaiKKR

Posted on : June 26, 2022 (Sun) 03:48:18

by ibrahim

Dear all,

I am working on the ThMn12 phases that contains both Nd and Ce rare-earth elements. After I read several papers, which authors also benefited AkaiKKR I am a bit confused. Here I report two statements.

1. arXiv:1901.10119v1 --> "We set lmax = 3 putting all 4f electrons in the valence state. This should be the proper description for La and Ce4+ as found in the 4f-3d intermetallics containing ferromagnetic Fe."

2. DOI: 10.1103/PhysRevMaterials.5.013806 --> "We set lmax = 2 putting all 4 f electrons of the valence state on the basis of open-core approximation. We assume each configuration of the electrons as Nd3+, Pr3+, and Ce4+,"

Although both papers have common authors, in the first paper they set lmax=3 to put f-electrons in the valence and in the second they set lmax=3.

So my question is in general how to treat the f-electrons in AkaiKKR? I mean Nd+3 would be the correct treatment, it has strongly localized f-electrons and open core treatment must be applied. In the case of Ce, it has hybridization with Fe 3d-electrons. Perhaps, f-in core treatment would give a better result.

For both cases what would be the proper lmax parameter?

I will be appreciated if you can give some feedback for my confusion.

Regards