Polarization-Magnetization Coupling in Visible Light Ferroelectric Double Perovskites
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arXiv
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| Auteurs principaux: | , , |
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| Format: | Preprint |
| Publié: |
2025
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| _version_ | 1866915609019678720 |
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| author | Buvaneswaran, Sathiyamoorthy Sahoo, Trilochan Ghosh, Saurabh |
| author_facet | Buvaneswaran, Sathiyamoorthy Sahoo, Trilochan Ghosh, Saurabh |
| contents | The bulk photovoltaic effect (BPVE), arising from broken inversion symmetry in ferroelectrics, offers a distinct pathway toward high-efficiency next-generation photovoltaics. We propose and investigate A/A$^\prime$-ordered double perovskites KLaFeMoO$_6$ and NaLaFeMoO$_6$ as promising single-phase ferroelectric photovoltaic (FE-PV) materials. First-principles calculations reveal robust P2$_1$ symmetry with A-site layer and B-site rock-salt ordering, accompanied by hybrid improper ferroelectricity driven by $a^{-}a^{-}c^{+}$ octahedral tilts. Both compounds exhibit significant spontaneous polarization and indirect band gaps of $\sim$ 1.8 eV, well suited for visible-light absorption ($>$10$^5$ cm$^{-1}$). Low carrier effective masses along the polar axis indicate efficient charge transport. \textit{Ab initio} molecular dynamics simulations (AIMD) show that polarization-coupled magnetization switching is feasible above room temperature, making these materials suitable for room-temperature applications. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2511_06800 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Polarization-Magnetization Coupling in Visible Light Ferroelectric Double Perovskites Buvaneswaran, Sathiyamoorthy Sahoo, Trilochan Ghosh, Saurabh Materials Science The bulk photovoltaic effect (BPVE), arising from broken inversion symmetry in ferroelectrics, offers a distinct pathway toward high-efficiency next-generation photovoltaics. We propose and investigate A/A$^\prime$-ordered double perovskites KLaFeMoO$_6$ and NaLaFeMoO$_6$ as promising single-phase ferroelectric photovoltaic (FE-PV) materials. First-principles calculations reveal robust P2$_1$ symmetry with A-site layer and B-site rock-salt ordering, accompanied by hybrid improper ferroelectricity driven by $a^{-}a^{-}c^{+}$ octahedral tilts. Both compounds exhibit significant spontaneous polarization and indirect band gaps of $\sim$ 1.8 eV, well suited for visible-light absorption ($>$10$^5$ cm$^{-1}$). Low carrier effective masses along the polar axis indicate efficient charge transport. \textit{Ab initio} molecular dynamics simulations (AIMD) show that polarization-coupled magnetization switching is feasible above room temperature, making these materials suitable for room-temperature applications. |
| title | Polarization-Magnetization Coupling in Visible Light Ferroelectric Double Perovskites |
| topic | Materials Science |
| url | https://arxiv.org/abs/2511.06800 |