ABINIT Discussion Forums

dear,
i have made calculation for silicon nanowire but i am surprised that the band gap is .406eV and i have made same calculation on catstep and dmol and amazing thing is that i got the same result. Could any one tell me that is it possible? if yes then how?


with regards,
sana

Hi

Silicon is an insulator with a band gap of 1.12 eV and the density functional theory in its standard formulation is known to underestimate the value of the bandgap. If you want a good value for the band gap, you have to correct the density of states by using the GW approach for instance.

Boris

dear,
in Catstep and dmol i have made calculation by usin GW approx mathod