Calculation of decomposed charge densities corresponding to the VBM and CBM

[Tufan]

How to calculate the decomposed charge densities corresponding to the VBM and CBM in QuantumWise as shown by
D. Cakir, C. Sevik, and F. M. Peeters, Phys. Rev. B 92, 165406 (2015). https://doi.org/10.1103/PhysRevB.92.165406

The plot shown by Cakir et. al. is attached. Kindly help.

[Petr Khomyakov]

Please provide a description of how you define "the decomposed charge densities corresponding to the VBM and CBM".

[Tufan]

Actually I want to calculate charge density corresponding to VBM and CBM as shown by Cakir et.al. I want to analyse the HOMO and LUMO states.

[Tufan]

I would like to know how to get the quantum number of Conduction band minima and valance band maxima.

[Petr Khomyakov]

You have to compute the band structure, and then select the band of interest in the Band Structure Analyzer to see the  number of the selected band. It appears in a little window that pops up near the mouse pointer pointed at that particular, selected band at some k-point in the band structure plot.

Another option is to click on 'Effective Mass' in the  Band Structure Analyzer, and click on the band of interest at the k-point of interest. The band index then appears in the Effective Mass widget.