In this article, we have performed first-principles studies on structural stability, magnetic, electronic, and thermoelectric properties of . The structural optimization shows the ferromagnetic ground state with high Curie temperature () of and for and respectively. Also, the estimated tolerance and octahedral factor demonstrated the cubic phase stability of . In addition, the spin-polarized electronic studies revealed the half-metallic nature of these systems. Further, the spin-based thermoelectric prediction showed the higher figure of merit () of the down channel originated from the higher Seebeck coefficient with low thermal conductivity of both compounds. Altogether, are potential candidates for spintronic and spin-based thermoelectric applications.

中文翻译：

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了解 (K/Rb)2MnF6 中高居里温度、铁磁基态和自旋输运特性的起源：第一性原理研究

在本文中，我们对结构稳定性、磁性、电子和热电性质进行了第一性原理研究。结构优化显示了 和 分别具有高居里温度 () 的铁磁基态。此外，估计的公差和八面体因子证明了 的立方相稳定性。此外，自旋极化电子研究揭示了这些系统的半金属性质。此外，基于自旋的热电预测表明，下行通道的较高品质因数 ()源于两种化合物的较高塞贝克系数和较低导热率。总而言之，它们是自旋电子和基于自旋的热电应用的潜在候选者。