RETRACTED ARTICLE: DFT-based ab initio study of structural, electronic, optical and thermodynamics properties of Al based fluoroperovskite AlMF₃ (M = Ca and Cd)

Ab initio Density Functional Theory calculations, using the full-potential linearized augmented plane wave (FP-LAPW) method with the generalized gradient approximation and Hubbard-U term were used to investigate the structural properties, whereas Tm-mBj used for electronic, optical thermodynamic properties of Al-based fluoroperovskite compounds AlMF₃ (M = Ca and Cd). With a careful investigation of the contribution from various bands, using total and partial density of state curves, electronic band structure analysis, identified AlCaF₃ and AlCdF₃ as direct band gap materials. Calculations of optical spectra spanning from 0 to 40 eV were done, including real and imaginary parts of the dielectric function, optical reflectivity, absorption coefficient, optical conductivity, refractive index, and extinction coefficients. In the present work, thermodynamic properties are also investigated by using Gibbs package integrated in quasi harmonic. Because of their unique optical properties, the materials are suggested to have potential applications in optoelectronic devices.