Phase dependent structural and electronic properties of lanthanum orthophosphate (LaPO4)

Abstract

We study the phase-dependent structural and electronic properties of bulk LaPO4, using density functional theory (DFT). The applicability of conventional semi-local and hybrid functionals in predicting structural and electronic properties of monoclinic and hexagonal LaPO4 is evaluated by comparing results to available experimental data. The monoclinic LaPO4 was found to be more stable than the hexagonal phase in ambient conditions with a small energy difference, suggesting a possibility of a phase transition. Both the phases in the bulk form are found to be diamagnetic with indirect energy gaps. These results are consistent with available experimental results. In the monoclinic phase, the hybrid functionals predict indirect band gap at about 8 eV. Furthermore, the calculated indirect–direct transition energy offset (ΔE) in the hexagonal phase was three times lower than the monoclinic phase. Our calculations based on hybrid functionals also reveal that the states near the conduction band edge in the hexagonal LaPO4 are strongly hybridized between La and PO4 states. By analyzing the band dispersion around the band edges, we show that the hexagonal phase has lighter electron effective mass, as compared to the monoclinic phase. With a larger energy gap, smaller ΔE, and smaller electron effective mass, the hexagonal LaPO4 might be a promising candidate material as an n-type transparent oxide.