An empirical bond-order many body interatomic Tersoff potential was used for atomistic calculations of the multiple atomic configurations (5/7, 8 and 4) of the a-edge threading dislocations in III(Al,Ga,In)-N compound semiconductors. Structural- and energy-related conclusions were drawn which were attributed to the complexity of the III-III metal type and N-N interactions (bondGa-Ga<bondAl-Al<bondIn-In) in connection with the difference of the lattice parameters (aAlN<aGaN<aInN) and the elastic constants. The 5/7-atomic core configuration was calculated as the most energetically and structurally favourable in all the three compounds. Taking the 5/7-atom model as a reference, the 8-atom core model became the next favourable one when the lattice parameter increased (aInN) while the 4-atom core model was the second energetically favourable when the lattice parameter decreased (aAlN).

Core Models of a-Edge Threading Dislocations in Wurtzite III(Al,Ga,In)-Nitrides. J.Kioseoglou, P.Komninou, T.Karakostas: Physica Status Solidi A, 2009, 206[8], 1931-5