The European Physical Journal B

, Volume 62, Issue 4, pp 439–446

First principles calculations of structural, electronic and optical properties of various phases of CaS

Solids and Liquids

DOI: 10.1140/epjb/e2008-00193-x

Cite this article as:
Shaukat, A., Saeed, Y., Ikram, N. et al. Eur. Phys. J. B (2008) 62: 439. doi:10.1140/epjb/e2008-00193-x

Abstract.

First principles calculations have been performed within the framework of density functional theory to investigate the structural, electronic and optical properties of all four possible B1, B2, B3 and B4 phases of CaS. Apart from the standard local density approximation (LDA) and GGA (PBE), a more accurate nonempirical density functional generalized gradient approximation (GGA), as proposed by Wu and Cohen [Phys. Rev. B 73, 235116 (2006)] for the exchange-correlation energy, EXC, has been attempted in these calculations. Calculated electronic structure and the density of states are analyzed in terms of the contribution of Ca d states and S s and p states in determining the nature of the fundamental band gap in various phases. Reflectivity, R (ω), the real and imaginary part of the dielectric functions, ε(ω), have been calculated for all the phases and the results have been discussed and compared with the existing experimental data.

PACS.

71.15.Mb Density functional theory, local density approximation, gradient and other corrections 74.25.Gz Optical properties 74.25.Jb Electronic structure 

Copyright information

© EDP Sciences/Società Italiana di Fisica/Springer-Verlag 2008

Authors and Affiliations

  1. 1.Department of PhysicsG. C. UniversityFaisalabadPakistan
  2. 2.Center for Solid State Physics, Punjab UniversityLahorePakistan
  3. 3.Department of PhysicsIsfahan University of TechnologyIsfahanIran

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