In this study, the structural phase transition and optoelectronic properties of perovskite-hydride MgFeH3 under high pressure have been performed by ab initio calculations based on GGA-PBE functional. The phase transitions were observed from the cubic structure () to the orthorhombic and structure. During the phase transition, the and intermediate phases were predicted. The energy-volume (E–V) relationships show that the most stable phase is . The lattice parameters and volume increased as based on the phase transforms. From the electronic band analysis, the MgFeH3 shows a metallic character from the cubic to orthorhombic structure. The MgFeH3 indicates the peaks at 2.67 eV (464 nm) for phase, 5.21 eV (238 nm) for phase and 2.63 eV (471 nm) for phase. and phases correspond to the visible region. The absorption peaks are getting wider and have higher magnitude from to phase. The optical conductivity for the cubic structure with phase was found to be higher than orthorhombic structures with , and phases. The reflectivity maxima decrease from to .
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