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

EasyChair Preprint 2776

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

@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 2776},
  year      = {EasyChair, 2020}}