First-principles analysis reveals significant impact of pressure on electronic properties in double perovskites, suggesting design strategies for multifunctional materials.
Abstract In this work, we present a comprehensive first-principles investigation of the structural and electronic properties of Ba₂XSbO₆ (X = Gd, Ce) double perovskites under varying hydrostatic pressure. Calculations were performed using the WIEN2k code for structural optimization and electronic band structure analysis. Our findings reveal that pressure significantly influences the band gaps and carrier effective masses. Notably, Ba₂PrSbO₆ exhibits a pressure-induced semiconductor-to-metal transition beyond 20 GPa, while Ba₂MnSbO₆ maintains a narrow direct band gap across the pressure range. This study offers insight into the design of multifunctional perovskite-based materials through targeted electronic and structural modulation.
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Alawaideh et al. (2025) studied this question.
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