Questions and Answers

0 Like 0 Dislike

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?

Report abuse

The table below shows the current "market value" of the question and estimated amount of points that you can earn, when the question is closed.

Points Breakdown points Details
* Activity points are calculated based on summing up the weighted number of answers, recommendations and answer votes. Read further details.
Activity* 0
Bonus 10
Total market value 0 total
Asker will earn 0 1/3 of activity points
Asker will pay 10 Reward for best answer assigned by asker
Best answer may earn 0 Up to 2/3 of activity points plus the bonus

1 Responses

  1. 0 Like 0 Dislike

    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.

    Reply Report abuse

    Please login to answer the question.