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J. Korean Ceram. Soc. > Volume 60(2); 2023 > Article
Journal of the Korean Ceramic Society 2023;60(2): 434-439.
doi: https://doi.org/10.1007/s43207-022-00278-x
Phase stability of double perovskite in Pr[Ba1−xSrx][Co1−yFey]2O5.5 using genetic algorithm and density functional theory
Jun-Yeong Jo1, Hyun-Kyu Kim1, Jason Kim2, In-Gyu Choi1, Yeong-Cheol Kim1
1School of Energy Materials and Chemical Engineering , Korea University of Technology and Education (KOREATECH) , Cheonan , Republic of Korea
2Department of Convergence IT Engineering , Pohang University of Science and Technology , Pohang , Republic of Korea
Correspondence  Yeong-Cheol Kim ,Email: yckim@koreatech.ac.kr
Received: July 7, 2022; Revised: November 17, 2022   Accepted: December 8, 2022.  Published online: December 21, 2022.
A double perovskite (AʹAɼB2O6) is a phase where site A (Aʹ and Aɼ) elements are ordered to form alternating AʹO and AɼO 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]2O5.5, 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 Aʹ and Aɼ 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.
Key words: Double perovskite · Complex perovskite · DFT, density functional theory · Genetic algorithm, GA
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