[Pw_forum] MoS2 valence bands
gautamg88 at gmail.com
Sat Feb 24 22:09:54 CET 2018
I am trying to calculate the electronic band structure for monolayer MoS2
using quantum espresso.Mo and S both have 6 valence electrons, a total of
18 valence electrons in the unit cell. Hence I expect to have 9 valence
bands but I see that I get 13 valence bands. I have not considered spin
orbit interaction. Is it something I am assuming wrong ? Kindly let me know.
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