THEORETICAL INVESTIGATION OF THE STRUCTURAL, ELECTRONIC, AND MECHANICAL PROPERTIES OF THE MAGNESIUM-BASED FLUOROPEROVSKITE COMPOUNDS XMgF3 (X= Ga, AI, In)

Ab initio investigations of the Mg-based fluoroperovskite XMgF3 (X = Ga, Al and In) compounds were calculated by using the full-potential linearized augmented plane wave method. The various physical properties were computed using the WIEN2k code. The structural parameters of these compounds agreed with previous predictions within acceptable limits.This study revealed that GaMgF3 and InMgF3 compounds were anisotropic, ductile, and mechanically stable, while GaMgF3 was found to be more rigid and less compressible than InMgF3. Furthermore, it was shown that the third compound investigated, AIMgF(3), was mechanically unstable. The electronic band structure of AIMgF(3) and InMgF3 was of a semiconductor with an indirect (M - X) band gap with an energy of 2.49 eV and 2.98 eV, respectively, while GaMgF3 was found to be an insulator with a direct (X-X) band gap with and energy of 3.86 eV. We found that the bonding force between the atoms was mostly ionic with just a little covalent nature. The understanding of these compounds gained from these computations can be applied in the design of electronic devices.