Synthesis, characterization and DFT calculations of electronic and optical properties of CaMoO4

• DOI: 10.1016/j.physb.2016.06.009
• Publication Date: 2016-06-17T08:00:57Z
• Authors: Chaker Bouzidi; Karima Horchani-N...; Zied Khadraoui; Habib Elhouichet; Mokhtar Ferid
• Keywords: Density of states; Optical conductivity; Photon energy; Extinction (optical mineralogy)

Abstract The electronic and optical properties of calcium molybdate (CaMoO 4 ) 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 CaMoO 4 promises as good coating materials in the energy region of 9.3–11.6 eV with reflectivity larger than 75%.