Polar Charge-Ordered States in BiFeO$_3$/CaFeO$_3$ Superlattice
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| Format: | Preprint |
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2026
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| _version_ | 1866917362077270016 |
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| author | Gowsalya, Rajan Shaikh, Monirul Buvaneswaran, Sathiyamoorthy Ghosh, Saurabh |
| author_facet | Gowsalya, Rajan Shaikh, Monirul Buvaneswaran, Sathiyamoorthy Ghosh, Saurabh |
| contents | Oxide superlattices represent a potent avenue for tailoring emergent electronic phases through sophisticated interfacial charge transfer and dynamic lattice distortions. This study systematically investigates the structural and electronic attributes of the BiFeO$_3$/CaFeO$_3$ superlattice, leveraging a comprehensive approach that integrates first-principles computations with detailed symmetry-mode analysis. The strategic integration of polar bismuth ferrite alongside charge-transfer calcium ferrite instigates profound lattice instabilities, notably manifest in octahedral rotations and cooperative FeO$_6$ breathing modes that might not necessarily be soft. However, their synergistic coupling stabilizes a non-centrosymmetric $Pc$ ground state that intrinsically features polar charge ordering of Fe ions. This resultant phase ingeniously unifies C-type antiferromagnetism with robust ferroelectric semiconductor characteristics, exhibiting a calculated indirect band gap of about 0.6 eV. Our discoveries firmly establish ferrite superlattices as an exceptionally versatile and tunable platform for the rational design of next-generation multifunctional materials, offering precise control over polarization, charge ordering phenomena, and electronic transport behavior via advanced interface and strain engineering techniques. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2603_15362 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Polar Charge-Ordered States in BiFeO$_3$/CaFeO$_3$ Superlattice Gowsalya, Rajan Shaikh, Monirul Buvaneswaran, Sathiyamoorthy Ghosh, Saurabh Materials Science Oxide superlattices represent a potent avenue for tailoring emergent electronic phases through sophisticated interfacial charge transfer and dynamic lattice distortions. This study systematically investigates the structural and electronic attributes of the BiFeO$_3$/CaFeO$_3$ superlattice, leveraging a comprehensive approach that integrates first-principles computations with detailed symmetry-mode analysis. The strategic integration of polar bismuth ferrite alongside charge-transfer calcium ferrite instigates profound lattice instabilities, notably manifest in octahedral rotations and cooperative FeO$_6$ breathing modes that might not necessarily be soft. However, their synergistic coupling stabilizes a non-centrosymmetric $Pc$ ground state that intrinsically features polar charge ordering of Fe ions. This resultant phase ingeniously unifies C-type antiferromagnetism with robust ferroelectric semiconductor characteristics, exhibiting a calculated indirect band gap of about 0.6 eV. Our discoveries firmly establish ferrite superlattices as an exceptionally versatile and tunable platform for the rational design of next-generation multifunctional materials, offering precise control over polarization, charge ordering phenomena, and electronic transport behavior via advanced interface and strain engineering techniques. |
| title | Polar Charge-Ordered States in BiFeO$_3$/CaFeO$_3$ Superlattice |
| topic | Materials Science |
| url | https://arxiv.org/abs/2603.15362 |