Atomic structure and energy of the screw dislocation b = <000c> in the full core configuration was investigated with a self-consistent density functional tight binding calculation. A 288-atom cluster was used and the dangling bonds saturated with pseudo-hydrogen. The line energy was comparable to the values obtained by using a super-cell.

Atomic Structure and Energy of Threading Screw Dislocations in Wurtzite GaN. I.Belabbas, M.A.Belkhir, Y.H.Lee, A.Béré, P.Ruterana, J.Chen, G.Nouet: Physica Status Solidi C, 2005, 2[7], 2492-5