Synthesis, characterization and DFT calculations of electronic and optical properties of YbPO₄

Highlights: • Single crystals of YbPO₄ were synthesized and characterized. • Electronic structure and optical properties were investigated by DFT method. • The DFT method is based on a combination of the GGA and the LDA + U approaches. • The calculated values were compared to the phosphate experimental data. - Abstract: YbPO₄ crystals were synthesized by solid-state reaction and characterized by X-ray diffraction, infrared and Raman spectroscopies. The electronic structure and optical properties of YbPO₄ such as the energy band structures, density of states and chemical bonds were calculated with the Density Functional Theory (DFT) for the first time. We present a combination of the GGA and the LDA + U approaches in order to obtain appropriate results due to the strong Coulomb repulsion between the highly localized 4f electrons of rare earth atoms. The linear photon-energy-dependent dielectric functions, conductivity and some optical constants such as refractive index, reflectivity and absorption coefficients were determined. The calculated total and partial densities of states indicate that the top of valance band is built upon O-2p states with P-3p states via σ (P–O) interactions, and the conduction bands mostly originate from Yb-5d states