VBM for indirect gap material
Posted: Wed Sep 29, 2010 9:47 am
Dear Vasp users,
I want to determine the valence band maximum for a material with indirect gap at L (1/2 1/2 1/2) point.
Since I have a 2*2*2 supercell, and because of the folding in band structure, I'm not sure whether I can use energy of the highest occupied band at L as VBM or not!?
Or since my supercell size is doubled, the L point folded on gamma point, and I sholud read energy of the highest occupied band at gamma?
thanks alot in advance
Regards,
I want to determine the valence band maximum for a material with indirect gap at L (1/2 1/2 1/2) point.
Since I have a 2*2*2 supercell, and because of the folding in band structure, I'm not sure whether I can use energy of the highest occupied band at L as VBM or not!?
Or since my supercell size is doubled, the L point folded on gamma point, and I sholud read energy of the highest occupied band at gamma?
thanks alot in advance
Regards,