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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