First principles calculations of structural,electronic and optical properties of various phases of CaS |
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Authors: | A Shaukat Y Saeed N Ikram H Akbarzadeh |
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Institution: | (1) Department of Physics, G. C. University, Faisalabad, 38000, Pakistan;(2) Center for Solid State Physics, Punjab University, Lahore, 54590, Pakistan;(3) Department of Physics, Isfahan University of Technology, Isfahan, 84156, Iran |
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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. |
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Keywords: | PACS" target="_blank">PACS 71 15 Mb Density functional theory local density approximation gradient and other corrections 74 25 Gz Optical properties 74 25 Jb Electronic structure |
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