Data for the article "Rare-earth engineering of NaAlO3 perovskites unlocks unified optoelectronic, thermoelectric, and spintronic functionalities"

Data for the article "Rare-earth engineering of NaAlO3 perovskites unlocks unified optoelectronic, thermoelectric, and spintronic functionalities". Data including input, structure, and potential files for calculations performed using the WIEN2k package. The dataset contains files used for structural optimization, electronic structure, magnetic, and optical property simulations of pristine and Eu, Gd and Tb-doped NaAlO3. Detailed descriptions of each file type and calculation step are provided in the README text documents within the corresponding subdirectories.