Abstract
The electronic and optical properties of calcium molybdate (CaMoO4) have been determined by X-ray diffraction, spectroscopic measurements and calculations of energy-band structures, density of states, and optical response functions by density functional theory. The chemical bonding analysis indicates that Mo–O bonds exhibit more covalent character than the Ca–O bond. The linear photon-energy-dependent dielectric functions, conductivity, refractive index, reflectivity and extinction coefficients were investigated and analyzed. The results are in agreement with previous theoretical works and the experimental data. Reflectivity spectra revealed that the CaMoO4 promises as good coating materials in the energy region of 9.3–11.6eV with reflectivity larger than 75%.