The density functional study of electronic structure and optical properties of gadolinium monophosphate

Abstract

The lattice constants, electronic structure, and optical properties of Gadolinium monophosphate GdPO4 are investigated using the first principles calculations. Our calculated lattice constants are in excellent agreement with the available theoretical and experimental data. Band structure calculations of GdPO4 depict insulator nature with a direct band gap. Density of states, Mulliken atomic charges and bond overlap populations have been obtained and discussed. The linear optical properties, namely the frequency-dependent dielectric function, refractive index, extinction coefficient, absorption coefficient, reflectivity and energy-loss function, have been calculated and analyzed in a wide energy range up to 20 eV. The calculated frequency-dependent optical function spectra show an optical anisotropy. The estimated results of dielectric constant and refractive indexes fall in the range of the phosphate experimental data.