Computational insights into spin-polarized density functional theory applied to actinide-based perovskites XBkO₃ (X = Sr, Ra, Pb)
Abstract The exploration of perovskite compounds incorporating actinide and divalent elements reveals remarkable characteristics. Focusing on PbBkO3, RaBkO3, and SrBkO3, these materials were studied using density functional theory (DFT) via the CASTEP code to analyze their electronic, optical, and m...
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2025-01-01
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| Online Access: | https://doi.org/10.1038/s41598-024-81887-w |
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| author | Youssef Didi Mounir Belhajji Soufiane Bahhar Abdellah Tahiri Mohamed Naji Abdelilah Rjeb Hatim G. Zaini Aymen Flah Sherif S. M. Ghoneim Ahmed B. Abou Sharaf Mofreh A. Hashim |
| author_facet | Youssef Didi Mounir Belhajji Soufiane Bahhar Abdellah Tahiri Mohamed Naji Abdelilah Rjeb Hatim G. Zaini Aymen Flah Sherif S. M. Ghoneim Ahmed B. Abou Sharaf Mofreh A. Hashim |
| author_sort | Youssef Didi |
| collection | DOAJ |
| description | Abstract The exploration of perovskite compounds incorporating actinide and divalent elements reveals remarkable characteristics. Focusing on PbBkO3, RaBkO3, and SrBkO3, these materials were studied using density functional theory (DFT) via the CASTEP code to analyze their electronic, optical, and mechanical properties. The results show semiconductor behavior, with respective band gaps of 1.320 eV for PbBkO3, 3.415 eV for RaBkO3, and 2.775 eV for SrBkO3. Additionally, the elastic constants Cij, bulk modulus B, elasticity modulus G, Young’s modulus Y, and Poisson’s ratio v were optimized, highlighting anisotropic behavior. The mechanical stability of the compounds meets Born’s criteria, and RaBkO3 stands out with a stable lattice dynamic, as demonstrated by phonon dispersion curves in the Pm-3 m space group. The optical properties of these materials indicate they are excellent absorbers of incident radiation, suggesting their potential for applications in magnetic sensors due to their anisotropic magnetic behavior, as well as for capturing solar radiation in the ultraviolet range. |
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| institution | Kabale University |
| issn | 2045-2322 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | Nature Portfolio |
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| series | Scientific Reports |
| spelling | doaj-art-c4a1926b9ecb4a28b7ec5feb95781d9c2025-01-05T12:18:05ZengNature PortfolioScientific Reports2045-23222025-01-0115111510.1038/s41598-024-81887-wComputational insights into spin-polarized density functional theory applied to actinide-based perovskites XBkO₃ (X = Sr, Ra, Pb)Youssef Didi0Mounir Belhajji1Soufiane Bahhar2Abdellah Tahiri3Mohamed Naji4Abdelilah Rjeb5Hatim G. Zaini6Aymen Flah7Sherif S. M. Ghoneim8Ahmed B. Abou Sharaf9Mofreh A. Hashim10LPAIS, Faculty of Sciences, Sidi Mohamed Ben Abdellah UniversityLPAIS, Faculty of Sciences, Sidi Mohamed Ben Abdellah UniversityFaculty of Sciences, Department of Physics, Chouaïb Doukkali UniversityLPAIS, Faculty of Sciences, Sidi Mohamed Ben Abdellah UniversityLPAIS, Faculty of Sciences, Sidi Mohamed Ben Abdellah UniversityLPAIS, Faculty of Sciences, Sidi Mohamed Ben Abdellah UniversityComputer Engineering Department, College of Computer and Information Technology, Taif UniversityCollege of Engineering, University of Business and Technology (UBT)Department of Electrical Engineering, College of Engineering, Taif UniversityMinistry of Higher Education & Scientific Research, Industrial Technical Institute in MatariaWater Management Research Institute, National Water Research CenterAbstract The exploration of perovskite compounds incorporating actinide and divalent elements reveals remarkable characteristics. Focusing on PbBkO3, RaBkO3, and SrBkO3, these materials were studied using density functional theory (DFT) via the CASTEP code to analyze their electronic, optical, and mechanical properties. The results show semiconductor behavior, with respective band gaps of 1.320 eV for PbBkO3, 3.415 eV for RaBkO3, and 2.775 eV for SrBkO3. Additionally, the elastic constants Cij, bulk modulus B, elasticity modulus G, Young’s modulus Y, and Poisson’s ratio v were optimized, highlighting anisotropic behavior. The mechanical stability of the compounds meets Born’s criteria, and RaBkO3 stands out with a stable lattice dynamic, as demonstrated by phonon dispersion curves in the Pm-3 m space group. The optical properties of these materials indicate they are excellent absorbers of incident radiation, suggesting their potential for applications in magnetic sensors due to their anisotropic magnetic behavior, as well as for capturing solar radiation in the ultraviolet range.https://doi.org/10.1038/s41598-024-81887-wSuperconductivity5f actinideLattice dynamicMechanical stabilityElastic constants |
| spellingShingle | Youssef Didi Mounir Belhajji Soufiane Bahhar Abdellah Tahiri Mohamed Naji Abdelilah Rjeb Hatim G. Zaini Aymen Flah Sherif S. M. Ghoneim Ahmed B. Abou Sharaf Mofreh A. Hashim Computational insights into spin-polarized density functional theory applied to actinide-based perovskites XBkO₃ (X = Sr, Ra, Pb) Scientific Reports Superconductivity 5f actinide Lattice dynamic Mechanical stability Elastic constants |
| title | Computational insights into spin-polarized density functional theory applied to actinide-based perovskites XBkO₃ (X = Sr, Ra, Pb) |
| title_full | Computational insights into spin-polarized density functional theory applied to actinide-based perovskites XBkO₃ (X = Sr, Ra, Pb) |
| title_fullStr | Computational insights into spin-polarized density functional theory applied to actinide-based perovskites XBkO₃ (X = Sr, Ra, Pb) |
| title_full_unstemmed | Computational insights into spin-polarized density functional theory applied to actinide-based perovskites XBkO₃ (X = Sr, Ra, Pb) |
| title_short | Computational insights into spin-polarized density functional theory applied to actinide-based perovskites XBkO₃ (X = Sr, Ra, Pb) |
| title_sort | computational insights into spin polarized density functional theory applied to actinide based perovskites xbko₃ x sr ra pb |
| topic | Superconductivity 5f actinide Lattice dynamic Mechanical stability Elastic constants |
| url | https://doi.org/10.1038/s41598-024-81887-w |
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