  The structural electronic and optical properties of intermetallic compound
MgRh were investigated by using the ab-initio technique from CASTEP code. In
this study we have carried out the pseudo-potential plane-wave (PP-PW) method
based on the density functional theory (DFT), within the generalized gradient
approximation (GGA). Our calculated structural parameters and corresponding
graphical values fit with other previous available experimental data and other
theoretical observations. The calculated electronic band structure reveals
metallic conductivity and the major contribution comes from Rh-d states.
Comparison between our investigated properties and experimental data shows good
agreement. The optical functions (dielectric functions, refractive index,
absorption spectrum, conductivity, energy loss spectrum and reflectivity) have
been calculated and discussed. This is the first quantitative prediction of the
electronic and optical properties of intermetallic compound MgRh alloy, since
it has not been reported yet. The calculated optical functions reveal that the
reflectivity is high in the ultraviolet region up to 73 eV for MgRh, showing
this to be promising coating materials.
