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Multiferroic materials have attracted considerable attention due to the novel quantum phenomena, including magnetoelectric coupling and topological domains, which derived from the cross-coupling mechanism between ferroelectric and magnetic order. However, the discovery of intrinsic multiferroic materials exhibiting magnetoelectric coupling remains limited, as ferroelectricity typically originates from the d0 electronic configuration, while ferromagnetism relies on partially filled dn state. Based on first principles calculations, this work demonstrate that electronic structure of PbTiO3 perovskite can be engineered by introducing an Aurivillius-type interface layer, which induces localized magnetic moments at the interface. The results reveal that while the system retains strong electric polarization (up to 116.88 μC/cm2), the interfacial charge modifies the electronic occupation of oxygen atoms, thereby generating interface magnetism and enabling magnetoelectric coupling in PbTiO3. Notably, this multiferroic state exhibits pronounced interface localization, with the magnetic moment decaying rapidly as the layer thickness increases. Importantly, the emergent magnetism is asymmetric, resulting in a net positive spontaneous magnetization of 2.0 μB, this observation indicates the emergence of ferrimagnetism at the interface. Furthermore, the interfacial regions manifest p-type conductivity behavior, exhibiting signatures characteristic of a two-dimensional hole gas (2DHG), the density of hole and charge carrier at the interface is several times higher than that in typical heterostructures. Overall, our work proposes a novel mechanism for designing multiferroic and offering a promising strategy for the development of magnetoelectric-coupled multiferroic devices.
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Keywords:
- First-principles calculation /
- Multiferroic /
- Interfaces /
- PbTiO3
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