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In this study, we investigate the electronic and optical properties of rare gas solids Kr and Ar in detail using the first principle calculation. A full potential linearized augmented plane wave method has been employed in conjunction with the Tran Blaha modified Becke-Johnson potential plus local density approximation and the generalized gradient approximation exchange correlation potentials. We have found that the studied rare gas solids have insulator nature with large gap energy of order of 10.523 eV and 13.673 eV for Kr and Ar, respectively. The obtained electronic results are in good agreement with the available experimental and theoretical data. The optical properties, including the reflectivity R(w), the absorption coefficient α(w), the energy loss function L(w), the refractive index n(w) and the extinction coefficient k(w) are deduced from real and imaginary parts of the calculated dielectric function within the modified Becke–Johnson plus local density approximation and generalized gradient approximation exchange correlation potentials. We have found a direct band gap for the two rare gas solids, good refractive index, large absorption band between 10 and 20 eV. This is the first quantitative theoretical prediction of the optical properties for the two rare gas solids that requires experimental confirmation. The obtained results can be exploited for the application in optoelectronics.

First Principle Calculation of Electronic and Optical Properties of Rare Gas Solids Kr and Ar