[Wien] WZ structure (Band Gap problem)
U P Verma
upv at airtelbroadband.in
Thu Aug 30 12:43:39 CEST 2007
Respected Ahmed ji
I have calculated the electronic structure of WZ AlN using
lattice co-ordinate
Al
0.333333 0.66666666 0.000000
0.666666 0.3333333 0.500000
N
0.33333 0.666666 0.384000
0.66666 0.333333 0.884800
But I have a problem with band structure
(1) splitting of energy near fermi energy level
(2) Structure parameter B prime is too low 0.9450
but the value of the bulk modulus is close to Exp.
Help me
Thanks in advance
P S Bisht
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