[Wien] Regarding Occupency

[Kondaiah Samudrala]

Dear all,

Presently, I am working on the DFT calculations for AB2 type layered
materials and up to now I exactly reproduced the experimental values.  Now,
I want to change the occupancy of B atom from B2 to B(2-x), here x=0.0,
0.05, 0.1, 0.15,0.25... and predict the electronic properties of the same
compound.

But, I am little confuse with the calculations. i.e.  Whether I have to use
super cells or normal unit cell for occupied AB(2-x) structures????

I hope a positive reply..



with regards
Appalakondaiah Samudrala
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