This paper presents results of density functional theory (DFT) studies on structural, electronic, and magnetic properties of novel Y2FeSi Heusler material characterized by spin polarization at Fermi level of [Formula: see text] and magnetic moment of 1.56 [Formula: see text]. The total magnetic moment of investigated material is dominated by Iron sites, while magnetic moments coming from Yttrium sites are aligned antiparallel to the Iron. Here, we introduced Co and Mn substitutions to alter the magnetic and electronic properties of the studied material. The Heusler alloys are very sensitive to electronic structure changes induced by ionic substitutions, which allowing to specifically modulate their properties. The Co-substitution lowered the total magnetic moment to [Formula: see text][Formula: see text]1.20 [Formula: see text] and Mn caused a rise to [Formula: see text][Formula: see text]1.93 [Formula: see text]. Introduction of Mn resulted in [Formula: see text] spin polarization. We hope that this study will promote further theoretical as well as experimental interest in these types of compounds.

中文翻译：

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Co和Mn替代对新型Y2FeSi Heusler合金磁性能的影响

本文介绍了密度泛函理论 (DFT) 对新型 Y 的结构、电子和磁特性的研究结果2FeSi Heusler 材料的特征在于费米能级的自旋极化[公式：见文本]，磁矩为 1.56 [公式：见文本]。所研究材料的总磁矩主要由铁位点控制，而来自钇位点的磁矩与铁反平行排列。在这里，我们引入了 Co 和 Mn 替代物来改变所研究材料的磁性和电子特性。Heusler 合金对离子取代引起的电子结构变化非常敏感，从而可以专门调节它们的性能。共取代使总磁矩降低到[公式：见正文][公式：见正文]1.20 [公式：见正文]，Mn 使总磁矩上升到[公式：见正文][公式：见正文]1.93 [公式: 见正文]。Mn的引入导致[公式：见正文]自旋极化。我们希望这项研究将促进对这些类型化合物的进一步理论和实验兴趣。