every time we find the nature of the band gap based on tauc plot and Davis Mott model.
Yes. It is possible through density functional theory calculations. If you're dealing with a semiconductor or any crystalline material you can perform the band structure calculations starting from the CIF (crystallographic information file) obtained through Rietveld refinement of the XRD.
Theoretical calculations on crystalline materials are based on plane-waves methods with distinct pseudopotentials. After the calculation, you can plot the band structure and observe the k-path points.
If you are dealing with molecular structures you can perform a simple single-point calculation on the structure to get the HOMO and LUMO energies. For crystalline materials, I recommend Quantum Espresso or CASTEP since they are open-source software. If you have more questions you can send me a message.
Best wishes,
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