Accurate theoretical bandgap calculations of II-VI semiconductors

Details Accurate theoretical bandgap calculations of II-VI semiconductors Accurate theoretical bandgap calculations of II-VI semiconductors

2012-01-04

arxiv.org/abs/1201.0870v1

Physics

Condensed Matter

Strongly Correlated Electrons

Scientific paper

In this letter we present band gaps of II-VI semiconductors, calculated by the full potential linearized augmented plane wave (FP-LAPW) method with the modified Becke-Johnson (mBJ) potential. The accuracy of the calculated results is assessed by comparing them with the experimentally measured values. After careful analysis of the results presented in this paper, we found that the mBJ potential is very efficient in the predication of the bandgaps of II-VI semiconductors. It is also revealed that the effectiveness of mBJ is based on the proper treatment of the d-orbitals in the highly correlated electron system.

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