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1

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 

2

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