Theoretical Investigations into the Different Properties of Al-Based Fluoroperovskite AlMF3 (M = Cr, B) Compounds by the TB-MBJ Potential Method

Abstract

Al-based fluoroperovskites compounds AlMF3 (M = Cr, B) are investigated computationally and calculated their elastic, structural, optical, and electrical properties in this study utilising TB-MBJ potential (also GGA+U for AlCrF3) approximations, according to the Birch Murnaghan Equation curve and tolerance factor, these material are structurally cubic and stable. The IRelast algorithm is used to forecast elastic properties, and the outputs show that these compound are mechanically stable, anisotropic and ductile. AlBF3 has a metallic nature and overlapping states, while AlCrF3 have a narrow indirect band gap at (X-M) points of symmetry, with band gaps of 0.71 eV for AlCrF3 and zero eV for AlBF3. The partial and total density of states are being used to determine the influences of different basic states to the conduction and valence bands (TDOS & PDOS). Investigation of Optical properties shows that these compounds have low refractive index and high absorption coefficient, conductivity, reflective coefficient at high energy ranges. Owing to the indirect band gap, the applications of these compounds are deemed in conducting industries. Here we are using these compounds for first time and are examined using the computational method, which delivers a complete view into the different properties.