Abstract Multiferroic materials have been investigated as emergent materials to application on new technologies, mainly BiFeO3 material, the most important multiferroic material actually. Others materials reported for multiferroic applications are NiTiO3 and NiPbO3. Therefore, we decide investigate a new series of materials from atoms with d0 and d10 orbitals to avoid magnetic coupling between [NiO6] and [BO6] clusters and to keep a high ferroelectric property. In this manuscript, a DFT/B3LYP investigation was employed to discuss new candidates to multiferroic materials based on NiBO3 (B = Ti, Ge, Zr, Sn, Hf and Pb) compounds in R3c structure. Our results describe as antiferromagnetic states as ferromagnetic states evidencing modifications very interesting on [NiO6] magnetic cluster from perturbation of t2g and eg degenerated energy levels controlled by chemical modifications in [BO6] clusters. The originality of our manuscript is the theoretical evidence that non-magnetic clusters can control the magnetic state of a material from perturbation on energy levels of the magnetic clusters. More amazing is these non-magnetic clusters are also responsible by a high spontaneous polarization naturally found in R3c structures. At end, the multiferroic effect in NiBO3 materials is clarified from coupling between magnetic and ferroelectric properties oriented along z and x directions, respectively.

中文翻译：

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新型 NiBO 3（B = Ti、Ge、Zr、Sn、Hf 和 Pb）材料的多铁性和磁性有序性：DFT 研究

摘要 多铁性材料作为新兴材料被研究应用于新技术，主要是BiFeO3材料，实际上是最重要的多铁性材料。报道的用于多铁性应用的其他材料是 NiTiO3 和 NiPbO3。因此，我们决定从具有 d0 和 d10 轨道的原子中研究一系列新材料，以避免 [NiO6] 和 [BO6] 簇之间的磁耦合并保持高铁电性能。在本手稿中，采用 DFT/B3LYP 研究来讨论基于 R3c 结构的 NiBO3（B = Ti、Ge、Zr、Sn、Hf 和 Pb）化合物的多铁性材料的新候选材料。我们的结果描述为反铁磁态，因为铁磁态证明了 [NiO6] 磁簇上的修改非常有趣，这些修改来自 t2g 的扰动，例如由 [BO6] 簇中的化学修饰控制的简并能级。我们手稿的原创性是非磁性团簇可以通过磁团簇能级扰动控制材料的磁性状态的理论证据。更令人惊奇的是，这些非磁性团簇也与 R3c 结构中自然存在的高自发极化有关。最后，NiBO3 材料中的多铁性效应从分别沿 z 和 x 方向取向的磁性和铁电特性之间的耦合中阐明。我们手稿的原创性是非磁性团簇可以通过磁团簇能级扰动控制材料的磁性状态的理论证据。更令人惊奇的是，这些非磁性团簇也与 R3c 结构中自然存在的高自发极化有关。最后，NiBO3 材料中的多铁性效应通过分别沿 z 和 x 方向取向的磁性和铁电特性之间的耦合来阐明。我们手稿的原创性是非磁性团簇可以通过磁团簇能级扰动控制材料的磁性状态的理论证据。更令人惊奇的是，这些非磁性团簇也与 R3c 结构中自然存在的高自发极化有关。最后，NiBO3 材料中的多铁性效应从分别沿 z 和 x 方向取向的磁性和铁电特性之间的耦合中阐明。