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Accurate Bandgap of Zr x Al1−x N Using Modified Becke–Johnson (mBJ) Exchange Potential

  • S. Belhachi
Original Paper
  • 61 Downloads

Abstract

Structural parameters and the electronic structure of wurtzite Zr x Al1−x N (0 ≤ x ≤ 1) have been investigated by means of the full-potential linearized augmented plane wave (FP-LAPW) with the modified Becke–Johnson (mBJ) potential, which provides an improved value of the bandgap, as embodied in the WIEN2k code. We found that the calculated band structure shows that the crystal is a semiconductor with a direct bandgap for x = 0 (AlN) and metallic for x ≥ 0.25. The comparison of our results with the experimental and other theoretical calculations shows that the results obtained by mBJ are much superior to other theoretical techniques and are very close to the experimental ones.

Keywords

Electronic structure mBJ ZrxAl1−xFP-LAPW 

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Copyright information

© Springer Science+Business Media, LLC 2017

Authors and Affiliations

  1. 1.Laboratoire de Modélisation et Simulation en Sciences des MatériauxUniversité Djillali Liabès de Sidi Bel-AbbésSidi Bel-AbbésAlgérie

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