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Jean Michel D Sellier

differences between sp3s* and sp3d5s* models

In this version of bandstrlab, the sp3s* model is not implemented (there is only one model, i.e. the sp3d5s*). It would be interesting to have that model to compare the differences between the sp3s* and the sp3d5s* models.

What are the differences in results between the two models? Is there any paper talking about that?

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    David A Saenz

    I would say that the only difference would have to do with the energies the electrons orbit at. In my opinion, although I have not gone through these topics in depth, is that, as the electron shielding effects are somewhat different, the more electrons taken into account, the less is the attraction towards the nucleus, and bands would be in higher energy levels, but I am not really sure, as it also depends on the material being simulated, for instance, transition metals are somewhat unstable and tend to be more complex.

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