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\begin{document}

\title{Dynamic, Electronic and Optical Properties of Fm3m-HgF2: A DFT Approach}



\author[1]{M VAGHELA}%
\author[1]{Dhara Raval}%
\author[1]{Bindiya Babariya}%
\author[1]{P.N.  Gajjar}%
\affil[1]{Gujarat University}%


\vspace{-1em}



  
  \date{May 26, 2024}


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\begin{abstract}
In the present work, the cubic structure of HgF2 has been studied using
generalized gradient approximation within the framework of density
functional theory. Here, the positive phonon frequencies in the phonon
dispersion curves show stability of the structure. The elastic constants
also satisfy criteria of being kinetically stable material. The B/GH
ratio 2.56 of HgF2 indicates its ductile nature. The thermodynamic
intrinsic parameters of HgF2 have been calculated using linear response
method where the temperature variations of Helmholtz free energy (F),
internal energy (E), specific heat at constant volume (Cv) and Debay
temperature (\selectlanguage{greek}ϴ\selectlanguage{english}D) have been studied. The explanation of the bonding
nature is discussed using electronic band structure, density of states
and charge density. Here, the presence of the wide valence band gap in
electronic band structure and density of states displays the ionic
behaviors of HgF2. In addition, the charge density along the {[}111{]}
plane defines hybridization in between `s', `p' and `d' orbitals in
HgF2. The optical parameters of Fm3m-HgF2 were calculated using Random
Phase Approximation. Here, the found static refractive index is 1.26.
The general optical study showing the trend of being transparent in most
of the UV region and fully transparent in the visible region by ionic
Fm3m HgF2. Also, it shows significant absorption in the entire UV region
and a long absorption tail which extends into the visible region.%
\end{abstract}%



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