Computational insights into spin-polarized density functional theory applied to actinide-based perovskites XBkO₃ (X = Sr, Ra, Pb)

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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Bibliographic Details
Main Authors: 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
Format: Article
Language:English
Published: Nature Portfolio 2025-01-01
Series:Scientific Reports
Subjects:
Superconductivity
5f actinide
Lattice dynamic
Mechanical stability
Elastic constants
Online Access:https://doi.org/10.1038/s41598-024-81887-w
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