Data from: Possibility of Type-III multiferroics hosting d0-ferroelectricity and d0-ferromagnetism

众所周知,多铁矿可分为两种类型。然而,I型缺乏足够的磁电耦合,II型缺乏足够的电极化,这使得两者实际上都变得困难。在这项工作中,我们探索了III型多铁性的可能性,其中铁电性和磁性的起源高度交织但没有因果关系,具有强磁电耦合和大极化的组合。我们的第一性原理计算预测,单层TiCdO4是这样一种III型铁电铁磁多铁性铁相,其电子阶和磁阶源自氧原子上相互竞争的电子群。它显示出50 μC/cm^(2)的电极化,而最大线性和二次磁电响应分别高达35000 ps/m和1.59*10^(-14) s/A。我们的研究为发现和设计备受期待的可用于交叉调制的多铁性材料开辟了新的视角。It is well known that multiferroic materials can be divided into two types. However, Type I lacks sufficient magnetoelectric coupling, while Type II lacks sufficient electric polarization, which renders both of them practically unfeasible. In this work, we explore the possibility of Type III multiferroicity, where the origins of ferroelectricity and magnetism are highly intertwined yet causally independent, featuring a combination of strong magnetoelectric coupling and large polarization. Our first-principles calculations predict that single-layer TiCdO4 is such a Type III ferroelectric ferromagnetic multiferroic phase, whose electronic order and magnetic order originate from competing electron populations on oxygen atoms. It exhibits an electric polarization of 50 μC/cm², with its maximum linear and quadratic magnetoelectric responses reaching up to 35000 ps/m and 1.59×10⁻¹⁴ s/A, respectively. Our research opens up new perspectives for discovering and designing highly anticipated multiferroic materials applicable to cross-modulation.