Abstract
A transferable tight-binding (TB) model is presented within an orthogonal
sps
∗ basis set that incorporates the two-center intra-atomic parameters. It is crucial to include such terms in order to get more reliable results for linear defects in 3C-SiC. We tested our TB model for bulk properties, including the equilibrium lattice constant, structural energy difference between the zinc-blende (zb) lattice and the other plytypes of SiC. In our study, the 90° partial dislocation formation energies are obtained. The structural properties of 30° partial dislocation in 3C-SiC are also investigated. The results of reconstruction energies for both 30° and 90° partial dislocations are compared with the available of other theoretical calculations, and the structural stability is shown in 90° partial dislocation case.
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► Structural properties of 30° partial dislocations are investigated by TB model. ► 90° partial dislocation energies are obtained with atomic structural model. ► We incorporate the local environment dependent on-site atomic TB energy levels. ► TB parameters are transferable from bulk to linear defects.