[Wien] various calculated MoS2 bandgap
jack lory
rezashid at yahoo.com
Wed Aug 15 13:29:06 CEST 2007
Dear users
I am Calculating MoS2-Bulk Band gap.When i calculate DOS , i get band
gap 0.8 and when i do
band structure calculation , i find band gap 2.2 . The experimental band
gap for MoS2-Bulk is 1.78 .
* I don't know why DOS results differ from BAND STRUCTURE results?
please give me your advice.
Regards.
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