Journal of Materials Science

, Volume 49, Issue 14, pp 5208–5217 | Cite as

Electronic band structure and optoelectronic properties of SrCu2X2 (X = As, Sb): DFT calculation

  • Saleem Ayaz Khan
  • A. H. Reshak
  • Z. A. Alahmed


All-electron-full potential linear-augmented plane wave method with Engel Vosko approximation was used for calculating the electronic structure, Fermi surface, and optical properties of SrCu2X2 (X = As, Sb). The calculated band structure and Fermi surface show that the metallic behavior of SrCu2X2 increases as one move from As to Sb. The calculated partial density of states shows that As-s/p/d, Cu-s/p, and Sr-s/p/d states are forming the Fermi surface for SrCu2As2, whereas Sb-s/p/d, Cu-s/p, and Sr-s/p/d states are forming the Fermi surface for SrCu2Sb2. The calculated densities of states at Fermi level and electronic specific heat are 14.2 (42.57) states/Ryd-cell and 2.60 (7.37) mJ/mol K2 for SrCu2As2 (SrCu2Sb2). The complex optical dielectric function’s dispersion and the related optical properties such as refractive indices, extension coefficient, absorption coefficient, reflectivity, energy loss function, and optical conductivity were calculated and discussed in detail. The optical properties show a considerable anisotropy between the two components.


Fermi Surface Dielectric Function Optical Conductivity Electronic Band Structure Full Potential Linear Augment Plane Wave 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.



The result was developed within the CENTEM project, reg. no. CZ.1.05/2.1.00/03.0088, co-funded by the ERDF as part of the Ministry of Education, Youth and Sports OP RDI programme.


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Copyright information

© Springer Science+Business Media New York 2014

Authors and Affiliations

  • Saleem Ayaz Khan
    • 1
  • A. H. Reshak
    • 1
    • 2
  • Z. A. Alahmed
    • 3
  1. 1.New Technologies - Research CenterUniversity of West BohemiaPilsenCzech Republic
  2. 2.Center of Excellence Geopolymer and Green Technology, School of Material EngineeringUniversity Malaysia PerlisKangarMalaysia
  3. 3.Department of Physics and AstronomyKing Saud UniversityRiyadhSaudi Arabia

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