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Title: Accurate Bandgap of Zr{sub x}Al{sub 1−x}N Using Modified Becke–Johnson (mBJ) Exchange Potential

Abstract

Structural parameters and the electronic structure of wurtzite Zr{sub x}Al{sub 1−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.

Authors:
 [1]
  1. Université Djillali Liabès de Sidi Bel-Abbés, Laboratoire de Modélisation et Simulation en Sciences des Matériaux (Algeria)
Publication Date:
OSTI Identifier:
22771305
Resource Type:
Journal Article
Journal Name:
Journal of Superconductivity and Novel Magnetism
Additional Journal Information:
Journal Volume: 31; Journal Issue: 5; Other Information: Copyright (c) 2018 Springer Science+Business Media, LLC, part of Springer Nature; Article Copyright (c) 2017 Springer Science+Business Media, LLC; http://www.springer-ny.com; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 1557-1939
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ALUMINIUM NITRIDES; CRYSTALS; ELECTRONIC STRUCTURE; GRADED BAND GAPS; SEMICONDUCTOR MATERIALS; W CODES; WAVE PROPAGATION; ZIRCONIUM NITRIDES

Citation Formats

Belhachi, S., E-mail: belhachi-soufiane@yahoo.fr. Accurate Bandgap of Zr{sub x}Al{sub 1−x}N Using Modified Becke–Johnson (mBJ) Exchange Potential. United States: N. p., 2018. Web. doi:10.1007/S10948-017-4364-2.
Belhachi, S., E-mail: belhachi-soufiane@yahoo.fr. Accurate Bandgap of Zr{sub x}Al{sub 1−x}N Using Modified Becke–Johnson (mBJ) Exchange Potential. United States. doi:10.1007/S10948-017-4364-2.
Belhachi, S., E-mail: belhachi-soufiane@yahoo.fr. Tue . "Accurate Bandgap of Zr{sub x}Al{sub 1−x}N Using Modified Becke–Johnson (mBJ) Exchange Potential". United States. doi:10.1007/S10948-017-4364-2.
@article{osti_22771305,
title = {Accurate Bandgap of Zr{sub x}Al{sub 1−x}N Using Modified Becke–Johnson (mBJ) Exchange Potential},
author = {Belhachi, S., E-mail: belhachi-soufiane@yahoo.fr},
abstractNote = {Structural parameters and the electronic structure of wurtzite Zr{sub x}Al{sub 1−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.},
doi = {10.1007/S10948-017-4364-2},
journal = {Journal of Superconductivity and Novel Magnetism},
issn = {1557-1939},
number = 5,
volume = 31,
place = {United States},
year = {2018},
month = {5}
}