This study presents a theoretical investigation into the phase stability, electronic, and optical properties of off-stoichiometricZrxTi1-xIrSb(= 0, 0.0625, 0.1875, 0.
The study examines the response of the crystalline material MgIn2Se4 to hydrostatic pressure, focusing on its rhombohedral phase for the first time.
Using density functional theory, the researchers explored the polymorphic transitions and stability of different phases under pressure, finding that only the transition from rhombohedral to inverse spinel is thermodynamically stable.
They also analyzed the electronic band structures, discovering that as pressure increases, the material retains its semiconductor properties but loses van der Waals interactions, becoming more covalent in nature.