  A theoretical investigation was conducted on Na-based fluoro-perovskites
NaYF3 (Y = Sc, Ti) to examine their structural, optical, electronic, and
mechanical characteristics for the first time. These cubic compounds exhibit
structural stability, maintaining perovskite structures with lattice spacing
ranging from 4.15 to 4.26 {\AA}. Computation of elastic parameters confirms
their stability, ionic bonding, ductility, and anisotropy. Computed band
profiles reveal the half-metallic nature with indirect (M-{\Gamma}) bandgaps
for the spin-down configurations. Furthermore, density-of-states analysis
highlights the role of Y (Sc, Ti) atoms in the metallic character and
conduction band contribution. The lack of absorbance in the visible region
highlights the materials' suitability for optoelectronic devices. This
investigation aims to provide comprehensive insights and encourage further
experimental research.
