Crystal structure, energy band and optical characterizations of praseodymium monophosphate PrPO_4

摘要

The structural, optical, and electronic properties of PrPO_4 have been investigated by means of single-crystal X-ray diffraction. Atomic arrangement of PrPO_4 structure is based on corner and edge sharing PrO_9 polyhedra and PO_4 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 o(P-O) interactions, and the low conduction bands mostly originates from Pr-4f states. The P-0 bond is mostly covalent in character and the interactions between Pr and O atoms are ionic.