Charge Order Driven Multiferroic Behaviour in Sr$_4$Fe$_6$O$_{12}$: An $\textit{Ab-initio}$ Study
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arXiv
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| Autori principali: | , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2025
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| _version_ | 1866916597343453184 |
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| author | Sarkar, Arindam Das, Hena Singh, Prashant Alam, Aftab |
| author_facet | Sarkar, Arindam Das, Hena Singh, Prashant Alam, Aftab |
| contents | In this letter, we report the structural, electronic and ferroelectric properties of the layered mixed-valent transition-metal compound, Sr$_{4}$Fe$_{6}$O$_{12}$ (SFO). We demonstrate how SFO undergoes a phase transition from a high-temperature (T) centrosymmetric tetragonal phase ($P4_{2}/mnm$) to a low-T polar orthorhombic phase ($Pmn2_{1}$). The transition is primarily driven by charge ordering at tetrahedral Fe-layer creating Fe$^{3+}$ and Fe$^{2+}$ cations between two edge sharing tetrahedra. This charge ordering induces electronic polarization, which is remarkably larger (3.5 times) in magnitude than ionic polarization and oppositely directed, giving a net polarization of 0.05 C/m$^2$ which is comparable to the state-of-the-art rare-earth nickelets and manganite perovskites. The direction of structural distortion, governed by the polar mode irrep $Γ_{5}^{-}$, depends sensitively on the type of magnetic ordering in the Fe-octahedral layer. Consequently, both the ionic and electronic polarization directions are influenced by magnetic ordering, suggesting the potential for multiferroic behavior with strong magneto-electric coupling in this material. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2502_02210 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Charge Order Driven Multiferroic Behaviour in Sr$_4$Fe$_6$O$_{12}$: An $\textit{Ab-initio}$ Study Sarkar, Arindam Das, Hena Singh, Prashant Alam, Aftab Strongly Correlated Electrons In this letter, we report the structural, electronic and ferroelectric properties of the layered mixed-valent transition-metal compound, Sr$_{4}$Fe$_{6}$O$_{12}$ (SFO). We demonstrate how SFO undergoes a phase transition from a high-temperature (T) centrosymmetric tetragonal phase ($P4_{2}/mnm$) to a low-T polar orthorhombic phase ($Pmn2_{1}$). The transition is primarily driven by charge ordering at tetrahedral Fe-layer creating Fe$^{3+}$ and Fe$^{2+}$ cations between two edge sharing tetrahedra. This charge ordering induces electronic polarization, which is remarkably larger (3.5 times) in magnitude than ionic polarization and oppositely directed, giving a net polarization of 0.05 C/m$^2$ which is comparable to the state-of-the-art rare-earth nickelets and manganite perovskites. The direction of structural distortion, governed by the polar mode irrep $Γ_{5}^{-}$, depends sensitively on the type of magnetic ordering in the Fe-octahedral layer. Consequently, both the ionic and electronic polarization directions are influenced by magnetic ordering, suggesting the potential for multiferroic behavior with strong magneto-electric coupling in this material. |
| title | Charge Order Driven Multiferroic Behaviour in Sr$_4$Fe$_6$O$_{12}$: An $\textit{Ab-initio}$ Study |
| topic | Strongly Correlated Electrons |
| url | https://arxiv.org/abs/2502.02210 |