Abstract
Layered perovskite structures show high performance as an air electrode in solid oxide fuel cells and proton ceramic fuel cells. Radii difference among metal elements at site A of ABO3 is a prerequisite for conversion of perovskite structures from complex to layered. In this study, we study energetically favorable structures according to change in composition of site A (Pr, Ba, Sr) and site B elements (Co, Fe). 25 compositions were determined by changing x and y in PrBa1-xSrxCo2-yFeyO5.5 (x = 0, 0.25, 0.5, 0.75, 1, and y = 0, 0.5, 1, 1.5, 2). The 2×2×2 supercells with these compositions were studied using DFT. Since the number of possible atomic arrangements for each composition is very large, however, a genetic algorithm was used to search energetically favorable structure efficiently. The highest energy difference between complex and layered structures among the 25 compositions was obtained at x=0 and y=1.
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