Messages

1

Questions and Answers / Re: Band structure calculation of BN monolayer

« on: January 11, 2021, 15:55 »

I am sorry but I don't agree with you.

I used the same space group P-6m2 for BN 1*1 and BN 6*6

I calculated the band structure using VASP code for the same structures. I obtained the VBM at K point for both structures.

2

Questions and Answers / Band structure calculation of BN monolayer

« on: January 10, 2021, 10:07 »

Dear Users,

I calculated the Band structure of BN monolayer (hexagonal) for unit cell (2 atoms), I obtained the direct band gap at K point. after I calculated the band structure of BN (6 * 6)  monolayer (hexagonal) with (30 B and 30 N), I found the direct band gap at Gamma point. Please, could explain me why I obtain this difference?

thank you for your help 

3

Questions and Answers / geometry optimize section

« on: November 24, 2020, 09:14 »

Dear Users
Could explain me the meaning of
Fix lattice vectors,
fix bravais lattice type and
fix volume
thank you