Computational and experimental data for undoped and Er-doped lithium tantalate nanofluorescent probes

The density functional theory (DFT) and experimental data presented in this paper refer to the research article "Computational and experimental study on undoped and Er-doped lithium tantalate nano fluorescent probes". The DFT data contain electronic and optical properties for both LiTaO₃ and LiTaO₃:Er⁺³, with Er⁺³ occupying either Li or Ta sites at 4.167 mol. %. All these properties were calculated at the generalized gradient approximation (GGA) limit. Additionally, electronic information was calculated using the hybrid functional by Heyd, Scuseria, and Ernzerho (HSE06), which accurately predicts the location in energy for all Er-4f orbitals. We also include simulated X-ray near edge (XANES) and emission spectra (XES) for the host and the doped configurations using the FEFF10 code, which provide information similar to the DFT calculated optical properties. Experimentally, we synthesized LiTaO₃:Er⁺³nanoparticles, and validated them through X-ray diffraction and Scanning Electron Microscopy. We used differential scanning calorimetry and thermogravimetric analysis to confirm increases in the activation energy and the lowering of the reaction temperature due to Er⁺³ doping. We collected photoluminescence data, which confirms strong f-f emission in the visible and near-infrared regions and correlates well with the HSE06 electronic information.