A Momentum density of silicon valence band using bandstructure

A
Thread starter Samisdabes
Start date Dec 13, 2023
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Silicon Valence band

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The discussion centers on the unexpected results from a histogram generated while analyzing the momentum density of the silicon valence band using CASTEP. The user has extracted data from the .bands file into Python but is confused about the necessity of gradients in their analysis. There is a request for clarification on the interpretation of the plot, which appears to lack coherence. The conversation highlights the challenges in accurately representing band structure data. Overall, the thread emphasizes the complexities involved in visualizing electronic properties of materials.

Dec 13, 2023

Samisdabes

TL;DR: 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.