Dear ABINIT user, I have simulated diamonds nanowire in direction [110] with two diameters, wich are not so defferent: 0.74 nm and 1.00 nm. ABINIT predicts the first as an insulater with 3.57 ev gap and the second as a metal with about zero band gap!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
could any one guide me if I made any mistake in my inputs.
Also, how should I choose acell for [110] direction?
I have used the lattice parameter (a), however some peopele use √2*a, But with the latter the carbons of two adjecent layers are so far to make a bond.
Thanks.
Diamond nanowire
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smmonavari
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