| 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 |
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Received: July 7, 2022; Revised: November 17, 2022 Accepted: December 8, 2022. Published online: December 21, 2022. |
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| ABSTRACT |
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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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