Insight into the physical properties of beryllium-based ternary centro-symmetric fluoroperovskites BeXF3 (X = Bi, Y, Al, Sc, and In) compounds using the first-principle approach

In this study, an extensive exploration of the perovskite family has been conducted to thoroughly investigate their promising applications and uncover a wide range of valuable compounds. This research utilizes the WIEN2K software within the context of Density Functional Theory and using the Full-potential Linearized Augmented Plane Wave framework, the structural, electronic, thermoelectric, elastic, and phonon properties of beryllium based perovskites compounds are investigated. The analysis of structural and phonon properties for selected beryllium series of ternary perovskites BeXF 3 (X = Bi, Y, Al, Sc, and In) compounds display a stable structural and dynamical stability in the optimum state. Mechanical properties of interested compounds shows that these fluoroperovskites compounds are anisotropic, mechanically stable, and ductile. The bonding and electronic nature are explored by investigating the band structures, density of states, and electronic charge densities. Electronic charge density allows one to infer that the majority of bonds in every compound understudy are ionic with a little amount of covalent bonding. The BeInF 3 , BeYF 3 , BeAlF 3 , and BeScF 3 fluoroperovskites possess an indirect narrow band gaps of 0.78 (M–X), 2.45 (M–X), 0.95 (M–X), and 0.16 eV (M–X) correspondingly, whereas BeBiF 3 illustrates a narrow direct band gap from (M–M) of 1.73 eV. Beneficial applications in thermoelectric are also anticipated for the selected compounds due to their high See-beck coefficient, figure of merit, and thermoelectric power factor in terms of relaxation time. Our study can be considered as an analysis and utilization of these materials with the aim of developing practical devices for optoelectronics, microelectronics, thermo-electrics, and piezo-electrics.