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 aedge

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 becomes the next

favourable one when the lattice parameter increases (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