[Pw_forum] Confusion about band structure

[zafar rasheed]

Dear All 

I am working on ZnO in zinc blende
phase. I want to calculate band structure of this material. For zinc
blende  we use ibrav = 2 and Zn ( 0.0 0.0 0.0 ) and O at 0.25 0.25
0.25 .
The Brilliouin Zone is FCC. But if we
use ibrav = 1 (which is for simple cubic) and give the atomic
positions of Zn and O as 




 Zn  0.000  0.000  0.000

 Zn  0.500  0.500  0.000

 Zn  0.500  0.000  0.500

 Zn  0.000  0.500  0.500

  O  0.250  0.250  0.250

  O  0.750  0.750  0.250

  O  0.750  0.250  0.750

  O  0.250  0.750  0.750



In this case BZ is simple cubic not
FCC. Now my question is that
is band gap will be same in both cases for ibrav = 2 and ibrav =1 as 
structure is same i.e
zinc blende. But band structure is different. {because BZ is different for different ibarv}








Muhammad Zafar

PhD Scholar

Department of Physics

The Islamia University of Bahawalpur,Pakistan
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