Messages

1

General Questions and Answers / Re: Hi Symmetry points of C3N4

« on: October 29, 2019, 13:32 »

PLease comment whether the Band diagram is correct or not?

2

General Questions and Answers / Re: Hi Symmetry points of C3N4

« on: October 26, 2019, 09:56 »

I am using the version 2019.03 .
I was trying the following link to define crystal structure for C3N4.
https://docs.quantumwise.com/tutorials/cif/cif.html.
I download cif file and tried the above steps.
After I simulated the Band Structure, I found the band gap is not accurate and also the wave vectors of high symmetry points in the Brillouin zone could not be defined properly.
The link referred for CIF file and band structure of C3N4 is  given below:
https://materialsproject.org/materials/mp-1985/

3

General Questions and Answers / Hi Symmetry points of C3N4

« on: October 26, 2019, 08:45 »

Hi,
After inserting  CIF file in Quantum ATK, I am not getting the proper bands for C3N4.
How does it work?
Also, I am not able to feed the exact high symmetry points of C3N4 in ATK.
Please give the solution.