Crystal structure, energy band and optical characterizations of praseodymium monophosphate PrPO4

The structural, optical, and electronic properties of PrPO4 have been investigated by means of single-crystal X-ray diffraction. Atomic arrangement of PrPO4 structure is based on corner and edge sharing PrO9 polyhedra and PO4 tetrahedra. The energy band structure, density of states, dielectric constant, refractive index and the chemical bonds have been investigated by density functional methods (DFT). The calculated total and partial densities of states indicate that the top of valence bands is mainly built upon O-2p states which interact with P-3p states via σ(P–O) interactions, and the low conduction bands mostly originates from Pr-4f states. The P–O bond is mostly covalent in character and the interactions between Pr and O atoms are ionic.