2023/12/04 by Saeed Ullah, Ullah, Saeed, Uzma Gul +15 · 1 citation
Chemistry · Engineering · Materials Science · #FOS: Physical sciences #Heusler alloys: electronic and magnetic properties #Inorganic Chemistry and Materials #Materials Science (cond-mat.mtrl-sci) #Perovskite Materials and Applications #cond-mat.mtrl-sci
paper · pdf · doi:10.48550/arxiv.2312.01798
openalex publication_date 2023/12/04 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
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 Å. Computation of elastic parameters confirms their stability, ionic bonding, ductility, and anisotropy. Computed band profiles reveal the half-metallic nature with indirect (M-Γ) 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.