A-site tuning of half-metallicity and physical properties in f-electron actinide perovskites ACmO3 and A’PuO3: A spin-polarised DFT perspective for spintronics applications

Abstract

In this work, we present a density functional theory (DFT) study of the structural, magnetic, electronic, mechanical, and optical properties of f-electron based ACmO₃ and A’PuO₃ perovskites in the cubic phase. Ground-state stability analysis shows that these compounds preferentially stabilize in the ferromagnetic configuration, providing a robust framework for exploring their magnetic properties. All investigated compounds exhibit cubic structures, as confirmed by the Goldschmidt tolerance factor. Density of states and band structure calculations reveal 100% spin polarization at the Fermi level, with spin-down band gaps in the range of 1.2–4.6 eV and total magnetic moments between 3 and 6 𝜇_B, confirming their half-metallic nature and potential for spintronic and memory device applications. The calculated Curie temperatures span 367–812 K, significantly above room temperature, with higher magnetic moments correlating with stronger ferromagnetic ordering. Negative formation energies confirm thermodynamic stability, while cohesive energies 11.8–20.7 eV reflect superior bonding strength. Elastic constant analysis based on Born criteria demonstrates mechanical stability across all compounds, with 16 out of 20 exhibiting ductile behavior and Young’s modulus ranging from 64.6 to 128.9 GPa. The calculated melting temperatures lie between 1366 and 2062 K, further confirming high-temperature endurance. Collectively, these features robust ferromagnetism, metallic conductivity, ductility and mechanical resilience highlight investigated perovskites as particularly promising candidates for advanced spintronic applications.

Keywords

Perovskite / Ferromagnetism / Magnetic moments / Spin-polarized electronics properties / Mechanical properties / Hal-metallic / Density functional theory

Statement of usage of artificial intelligence

Artificial intelligence (AI) tools, specifically QuillBot, were used solely for improving the grammar, language, and clarity of the manuscript. The authors ensured that the scientific content, interpretations, and conclusions were entirely their own and not influenced by the AI tool.

Declaration of Competing Interest

The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.

CRediT authorship contribution statement

Md. Rony Hossain: Writing – original draft, Investigation, Conceptualization. Mst. Shamima Khanom: Validation, Software. Prianka Mondal: Writing – review & editing, Methodology. Akash Kumer Paul: Writing – review & editing. Farid Ahmed: Supervision, Project administration.

Acknowledgements

We thankfully acknowledge the Condensed Matter Physics lab at Jahangirnagar University through their R&D fund allocation program.

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