Momentum density of silicon valence band using bandstructure

In summary, the study examines the momentum density of the valence band in silicon by utilizing bandstructure calculations. It highlights how the distribution of momentum states provides insights into the electronic properties of silicon, emphasizing the relationship between band structure and momentum density. The findings reveal significant details about the behavior of charge carriers in the valence band, which are crucial for understanding the material's conductivity and overall electronic behavior.
  • #1
Samisdabes
1
0
TL;DR Summary
I am attempting to use python to calculate the gradient of the bandstructure for the 3 bands in the valence band for a bandstructure, at a discrete set of points and then plot them in a histogram to get the electron momentum density curve. However I have problems.
I have included the resulting histogram that emerges when I do this procedure and it does not look as expected. I am using CASTEP and have read the .bands file as a txt file into python where i have extracted the relevant data.
Screenshot 2023-12-13 at 20.16.28.png
 
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  • #2
Why do you need the gradients? Your plot doesn't really make any sense to me.
 

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