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首页> 外文期刊>journal of the korean ceramic society >Phase stability of double perovskite in PrBa1-xSrxCo1-yFey(2)O-5.5 using genetic algorithm and density functional theory
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Phase stability of double perovskite in PrBa1-xSrxCo1-yFey(2)O-5.5 using genetic algorithm and density functional theory

机译：Phase stability of double perovskite in PrBa1-xSrxCo1-yFey(2)O-5.5 using genetic algorithm and density functional theory

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摘要

A double perovskite (A'A "B2O6) is a phase where site A (A' and A ") elements are ordered to form alternating A'O and A "O layers. The energetically stable structures of double and complex perovskite phases were investigated using a genetic algorithm and the density functional theory for Pr[Ba1 - xSrx][Co1 - yFey](2)O-5.5, where x and y = 0, 0.25, 0.5, 0.75, 1. The energy difference between the most energetically stable double and complex perovskites decreased with x because the difference between the ion radii at sites A' and A " decreased. The double perovskites were preferred when x and y are approximately 0 and 0.5, respectively, which is in good agreement with literature. The energy difference is a feasible descriptor for evaluating the phase stability between double and complex perovskites.

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