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Indian Journal of Physics

, Volume 93, Issue 9, pp 1129–1135 | Cite as

Fundamental properties of scandium chalcogenides and their alloys: DFT study

  • A. A. Ahmad
  • S. Mahmoud
  • B. Alshafaay
  • R. Halabi
  • F. El Haj HassanEmail author
Original Paper

Abstract

The full-potential linearized-augmented plane wave calculations based on density functional theory are performed to study the structural, electronic, optical and thermodynamic properties of scandium chalcogenides ScX (X = S, Se, Te) and their ternary alloys at equilibrium as well as under pressure. The revised Perdew–Burke–Ernzerhof generalized gradient approximation (GGA) is used to calculate the structural properties. The electronic and optical properties are calculated employing the GGA and the modified Becke–Johnson (mBJ) approaches. Moreover, the calculated lattice parameters agree well with the experiment results. The structure NaCl-type (B1) of the scandium chalcogenides undergoes under pressure a structural phase transition to CsCl-type (B2) and ZnS-type (B3). The binary and ternary alloys indicate a metallic behavior using GGA and mBJ scheme. The interband contribution to the optical properties is investigated by calculating the dielectric parameters ε1(ω), ε2(ω) and the index of refraction n(ω). A quasi-harmonic Debye model is applied to calculate the thermal properties.

Keywords

FP-LAPW DFT Ternary alloys Scandium chalcogenides Elastic constants 

PACS Nos.

61.66.Dk 71.15.Ap 71.15.Mb 71.20.-b 77.22.Ch 

Notes

Acknowledgements

This project has been funded with support from the Lebanese University and the National Council for Sciences Research in Lebanon.

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Copyright information

© Indian Association for the Cultivation of Science 2019

Authors and Affiliations

  • A. A. Ahmad
    • 1
  • S. Mahmoud
    • 1
  • B. Alshafaay
    • 2
  • R. Halabi
    • 3
  • F. El Haj Hassan
    • 1
    Email author
  1. 1.Plateforme de Recherche et d’Analyses en Sciences de l’EnvironnementUniversité LibanaiseBeirutLebanon
  2. 2.Department of Physics, College of Education for Pure ScienceUniversity of KerbalaKerbalaIraq
  3. 3.Physics Department, Faculty of ScienceBeirut Arab UniversityBeirutLebanon

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