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Topics - Resear20

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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 

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

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