Abstract
We used X-ray single-crystal diffraction (XRD) and high-resolution neutron powder diffraction (NPD) and performed second-harmonic generation (SHG) measurements to investigate the structural details and nonlinear optical (NLO) properties of Rb0.855Ti0.955Nb0.045OPO4 and RbTi0.927Nb0.056Er0.017OPO4. We studied in detail the distribution of Nb5+ and Er3+ doping cations among the different types of TiO6 octahedra in the structure. We found that Nb cations exclusively occupied Ti(1) sites, but we did not observe a preferential occupation of the octahedra by Er. Our results established that, in Rb0.855Ti0.955Nb0.045OPO4, the substitution of Ti4+ by Nb5+ centers was compensated by the creation of Rb+ vacancies. The SHG measurements in these crystals reveal that these crystals are excellent nonlinear optical materials and that the absorption of the generated green light by Er3+ in the RbTi0.927Nb0.056Er0.017OPO4 crystal is negligible.
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