QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Tufan on August 23, 2018, 15:46

Title: Calculation of decomposed charge densities corresponding to the VBM and CBM
Post by: Tufan on August 23, 2018, 15:46

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.

Title: Re: Calculation of decomposed charge densities corresponding to the VBM and CBM
Post by: Petr Khomyakov on August 24, 2018, 13:30

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

Title: Re: Calculation of decomposed charge densities corresponding to the VBM and CBM
Post by: Tufan on August 24, 2018, 14:07

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.

Title: Re: Calculation of decomposed charge densities corresponding to the VBM and CBM
Post by: Tufan on August 24, 2018, 14:18

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

Title: Re: Calculation of decomposed charge densities corresponding to the VBM and CBM
Post by: Petr Khomyakov on August 30, 2018, 10:12

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.