"Theoretical Investigation of AlMgF3 Perovskite: Structural Stability, Electronic Properties,?
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Theoretical investigations on AlMgF3 perovskite reveal its structural stability and electronic properties. Al-based fluoroperovskites like AlMF3 (M = Cu, Mn) exhibit cubic structures and stable characteristics, with AlMgF3 showing promise for energy generation . Density functional theory calculations on perovskite materials, including BaTiO3 and its Ca-doped forms, demonstrate structural phase transitions and bandgap modifications upon doping, enhancing optoelectronic applications . Additionally, studies on SrXO3 perovskite oxides (X=Sc, Ge, Si) using DFT highlight electronic behavior variations, with SrScO3 displaying metallic properties and SrSiO3, SrGeO3 exhibiting band gaps . The investigation of SrAlH3 structural stability for hydrogen storage applications emphasizes the importance of energy minimization and phase transformations under pressure conditions . These diverse studies collectively contribute to understanding the structural stability and electronic characteristics of perovskite materials like AlMgF3.
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