新型有机-无机杂化钙钛矿多铁材料(NH2NH3)Cr(HCOO)3的第一性原理

    First-principles Study of Organic-Inorganic Hybrid Multiferroic Material (NH2NH3)Cr(HCOO)3

    • 摘要: 为了解决单相多铁材料稀缺的问题, 在极性有机-无机杂化钙钛矿结构的基础上, 通过在B位引入磁性离子, 提出了一种设计有机-无机杂化钙钛矿多铁材料的方法。利用第一性原理计算, 设计了一种有机-无机杂化钙钛矿多铁材料——(NH2NH3)Cr(HCOO)3, 并对其铁电性与磁性进行了比较系统的研究。研究发现, 其基态为具有Pna21对称性的正交相, 可同时具有铁电性与A型反铁磁性。该材料的铁电极化强度约为2.60 μC/cm2, 其中, NH2NH3+有机阳离子、Cr(HCOO)3-框架, 以及二者的耦合作用对总极化的贡献的占比分别为18%、72%与10%。该研究还通过中间态结构的构建、总能与极化强度的计算, 对铁电态-反铁电态转变以及铁电极化翻转等问题进行了细致研究, 初步预测了能量势垒的大小及其可能的转变路径。

       

      Abstract: To address the scarcity of single-phase multiferroic materials, this study proposed a new method for designing multiferroic materials by introducing magnetic ions at the B site based on the polar organic-inorganic hybrid perovskite structure. Using first-principles calculations, this study designed a type of organic-inorganic hybrid perovskite multiferroic material, namely (NH2NH3)Cr(HCOO)3, and systematically studied its ferroelectric and magnetic properties. Results show that its ground state is an orthorhombic phase with Pna21 symmetry, capable of simultaneously exhibiting ferroelectricity and A-type antiferromagnetism. The ferroelectric polarization measures approximately 2.60 μC/cm2, with contributions of 18% from the NH2NH3+ organic cation, 72% from the Cr(HCOO)3- framework, and 10% from their coupling. Additionally, this study conducted a detailed investigation of the ferroelectric-to-antiferroelectric phase transition and ferroelectric polarization reversal, by constructing intermediate state structures, calculating total energy and polarization intensity, and providing preliminary predictions on the energy barrier size and possible transition pathways.

       

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