Cation ordering of A and B sites in ABO₃ perovskite-derived multicomponent structures can give rise to fascinating properties. Following this, in recent times, high-pressure synthesis of double double perovskites and quadruple perovskites have been reported, incorporating transition metal ions at the A site along with alkali metal/alkaline earth or rare earth A cations. This is expected to further improve the magnetic properties of B-site-ordered double perovskites. In this study, we consider three Fe–Re-based multicomponent compounds: CaCuFeReO₆, CaMnFeReO₆, and CaCu₃Fe₂Re₂O₁₂. While the first two compounds belong to the class of double double perovskite with 1:1 cation ordering at the A site, the third compound belongs to the class of quadruple perovskite with 1:3 cation-ordered A sites. Despite the chemical diversity as well as structural diversity of the magnetic A site in the three compounds, their high-temperature magnetic behavior is found to be similar, posing a puzzle. In our computational study, we unravel the underlying mechanism of magnetism, thus demystifying the situation. We also provide a theoretical description of the observed magneto-resistive behavior of CaCuFeReO₆ and CaCu₃Fe₂Re₂O₁₂.

中文翻译：

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阳离子有序多组分氧化物钙钛矿的磁性

_{ABO 3}钙钛矿衍生的多组分结构中 A 和 B 位点的阳离子排序可以产生令人着迷的特性。此后，最近报道了双双钙钛矿和四重钙钛矿的高压合成，在A位点掺入过渡金属离子以及碱金属/碱土或稀土A阳离子。这有望进一步提高B位有序双钙钛矿的磁性能。在本研究中，我们考虑了三种 Fe-Re 基多组分化合物：CaCuFeReO ₆、CaMnFeReO ₆和 CaCu ₃ Fe ₂ Re ₂ O ₁₂。前两种化合物属于 A 位点阳离子排列为 1:1 的双双钙钛矿类，而第三种化合物属于 A 位点阳离子排列为 1:3 的四重钙钛矿类。尽管这三种化合物的磁性 A 位点具有化学多样性和结构多样性，但它们的高温磁性行为却很相似，这构成了一个谜团。在我们的计算研究中，我们揭示了磁性的潜在机制，从而揭开了这种情况的神秘面纱。我们还提供了所观察到的 CaCuFeReO ₆和 CaCu ₃ Fe ₂ Re ₂ O ₁₂磁阻行为的理论描述。