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2014 | 12 | 1 | 70-79
Article title

First-principles calculations of structural, electronic and thermal properties of Zn1−x
MgxS ternary alloys

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EN
Abstracts
EN
Structural, electronic and thermal properties of Zn1−x
MgxS ternary alloys are studied by using the full potential-linearized augmented plane wave method (FP-LAPW) within the density functional theory (DFT). The Wu-Cohen generalized gradient approximation (WC-GGA) is used in this approach for the exchangecorrelation potential. Moreover, the modified Becke-Johnson approximation (mBJ) is adopted for band structure calculations. The dependence of the lattice constant, bulk modulus and band gap on the composition x showed that the first exhibits a small deviation from the Vegard’s law, whereas, a marginal deviation of the second from linear concentration dependence (LCD). The bowing of the fundamental gap versus composition predicted by our calculations agrees well with the available theoretical data. The microscopic origins of the gap bowing are explained by using the approach of Zunger and co-workers. Thermal effects on some macroscopic properties of Zn1−x
MgxS alloys are also investigated using the quasi-harmonic Debye model, in which the phononic effects are considered. As, this is the first quantitative theoretical prediction of the thermal properties of Zn1−x
MgxS alloys, no other calculated results and furthermore no experimental studies are available for comparison.
Publisher

Journal
Year
Volume
12
Issue
1
Pages
70-79
Physical description
Dates
published
1 - 1 - 2014
online
2 - 2 - 2014
Contributors
  • Laboratoire de Magnétisme et Spectroscopie des Solides, Département de Physique, Faculté des Sciences, Université Badji Mokhtar, Annaba, Algeria
  • Laboratoire de Magnétisme et Spectroscopie des Solides, Département de Physique, Faculté des Sciences, Université Badji Mokhtar, Annaba, Algeria
  • Laboratoire de Physique des Rayonnements, Département de Physique, Faculté des Sciences, Université Badji Mokhtar, Annaba, Algeria
  • Laboratoire de Physique des Rayonnements, Département de Physique, Faculté des Sciences, Université Badji Mokhtar, Annaba, Algeria, hmeradji@yahoo.fr
author
  • Laboratoire de Physique des Rayonnements, Département de Physique, Faculté des Sciences, Université Badji Mokhtar, Annaba, Algeria
author
  • Laboratoire de physique des matériaux, Faculté des Sciences, Université Libanaise, Elhadath, Beirut, Lebanon
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Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.-psjd-doi-10_2478_s11534-013-0322-1
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