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Structural, Electronic and Optical Properties of MgH2, CaH2 for Hydrogen Storage Materials: First principles study

EasyChair Preprint no. 2776

17 pagesDate: February 26, 2020

Abstract

In this paper the electronic and optical properties of the effective hydrogen storage materials MgH2 and CaH2 are studied in detail using the most efficient GGA under the frame work of gradient corrected density functional theory. The calculated band structure and density of states analysis show that the material MgH2 has insulating nature while CaH2 exhibits semiconducting behaviour. The band gap values are discussed and compared with the other theoretical and experimental values. The optical behaviors of these two materials are analyzed by using the complex dielectric function, which is calculated and corrected by the scissor operation and these analysis are discussed based on the electronic structure of the two materials. In addition to real and imaginary parts of the complex dielectric function, absorption and extinction coefficient, refractive index, reflectivity spectra, real part of optical conductivity and the energy loss function which is a function of photon energy were calculated and discussed in details. The previous results obtained from literature and our calculated results were in a good agreement.

Keyphrases: DFT, FPLAPW, Optical properties, Wien2K

BibTeX entry
BibTeX does not have the right entry for preprints. This is a hack for producing the correct reference:
@Booklet{EasyChair:2776,
  author = {Muhammad Irfan and Sikander Azam},
  title = {Structural, Electronic and Optical Properties of MgH2, CaH2 for Hydrogen Storage Materials: First principles study},
  howpublished = {EasyChair Preprint no. 2776},

  year = {EasyChair, 2020}}
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