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

Add time:09/05/2019    Source:sciencedirect.com

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.

We also recommend Trading Suppliers and Manufacturers of 3,N(4)-etheno-3'-deoxyguanosine monophosphate (cas 133073-61-7). Pls Click Website Link as below: cas 133073-61-7 suppliers

Prev:Thermodynamic and structural investigation of caesium-nickel monophosphate CsNiPO4
Next:Synthesis of imprinted hydrogel microbeads by inverse Pickering emulsion to controlled release of adenosine 5′‑monophosphate)