Abstract:
We studied the band structures of Gallium compounds (GaX, X=P,As,Sb) under III-V semiconductor compounds in this paper. Our calculations were performed using a generalized gradient approximation (GGA) and the modified Becke-Johnson potential (mBJ) within the Wien2k code. We have compared our results calculated by GGA and mBJ and we found that the mBJ approximation gives better results in semiconductor compounds compared to GGA. We also obtained the results on the band structures with the inclusion of spin-orbit interaction (SOI) on both approximations and also compared the results. We have found that the inclusion of SOI affects the band structures and the splitting of degenerate valence band occurs on high symmetry Γ-point. We have also measured the value of the splitting energy and our results are similar to the experimental value.
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