First-Principles Calculations of Structural, Electronic and Optical Properties of Na2SO4·10H2O

In the present work, the structural, electronic, and optical properties of the \({\text{N}}{{{\text{a}}}_{2}}{\text{S}}{{{\text{O}}}_{4}}\cdot10{{{\text{H}}}_{2}}{\text{O}}\) compound have been studied. We carried out the plane-wave pseudo-potential approach within the framework of the first principles of density functional theory (DFT) implemented with the Cambridge serial total energy package (CASTEP) code. The electronic band structure reveals the metallic nature of the compound. The computed geometrically optimized structure of the unit cell parameters was found to be in good agreement with the experimental monoclinic crystal structure data of the compound. For the first time, we have investigated the optical properties of \({\text{N}}{{{\text{a}}}_{2}}{\text{S}}{{{\text{O}}}_{4}}\cdot{{\;}}10{{{\text{H}}}_{2}}{\text{O}}\) since no other experimental or theoretical studies on the optical properties and dielectric functions of \({\text{N}}{{{\text{a}}}_{2}}{\text{S}}{{{\text{O}}}_{4}}\cdot{{\;}}10{{{\text{H}}}_{2}}{\text{O}}\) have been reported yet. The reflectivity spectrum shows that the reflectivity is high in the visible-ultraviolet region up to \(20{\text{ eV}}\), indicating promise as a good solar energy storage material.