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First-principles investigation of Be3PX3 (X = F, Cl, Br) halide anti-perovskites: structural stability, optoelectronic properties, and theoretical photocatalytic screening
In this work, a comprehensive first-principles investigation of Be3PX3 (X = F, Cl, Br) anti-perovskites is performed using density functional theory (DFT) within the CASTEP framework to explore their structural, electronic, optical, and photocatalytic properties. The optimized structures satisfy the investigated mechan...