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General Questions and Answers / band structure of bulk Black phosphorus
« on: December 28, 2016, 08:25 »
Dear Staff,
I want to calculate band structure of bulk Black phosphorus. Basically i followed the tutorial provided in your website. So far i basically can get the band structure for monolayer, which gives 0.98 ev around (very close to 1 eV given in the literature).
But when i calculated the band struture for bulk black phosphorus with the same unit cell (4 atoms) and ATK-DFT, GGA-PBE, FHI, 8*8*8 sampling points, i got band structure with lines crossing fermi level, which is unlikely for bulk BP. Then i used the 8 atoms structures (given by tutorial) as primitive cell to calculate, but again i cannot obtain the band gap of 0.3 eV around. Could you help me on this regard? appreciate.
I want to calculate band structure of bulk Black phosphorus. Basically i followed the tutorial provided in your website. So far i basically can get the band structure for monolayer, which gives 0.98 ev around (very close to 1 eV given in the literature).
But when i calculated the band struture for bulk black phosphorus with the same unit cell (4 atoms) and ATK-DFT, GGA-PBE, FHI, 8*8*8 sampling points, i got band structure with lines crossing fermi level, which is unlikely for bulk BP. Then i used the 8 atoms structures (given by tutorial) as primitive cell to calculate, but again i cannot obtain the band gap of 0.3 eV around. Could you help me on this regard? appreciate.