[Wien] I2/a to b2/b space group

[ali hamidani]

Dir all

I have used an external program to convert the I2/a to b2/b space group for
monoclinic compound (I think I2/a space group no yet implemented in wien2k).

My question is: are the both structures gave the same properties; because I
have found the lattice parameter is changed and I think the electronic
properties affected by this parameter. In another hand I have found the band
gap is 0 eV, in contrast with the experimental 0.7 eV. Is this due to the
change of structure or from the approximation used (LDA)

Initial unit cell: (I2/a)

6.2070 5.8570 5.8740 90.000 111.800 90.000

Final unit cell: (b2/b)
6.7787 6.2070 5.8570 90.000 90.000 126.430



Ali Hamidani

Physics Laboratory at Guelma

University 08 Mai 1945

P.O. 401Guelma 24000
Algeria
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