Effect of electron- and hole-doping on properties of kagomé-lattice ferromagnet Fe 3 Sn 2
Effect of electron- and hole-doping on properties of kagomé-lattice ferromagnet Fe 3 Sn 2
复制标题
电子和空穴掺杂对 Kagomé 晶格铁磁体 Fe 3 Sn 2 性能的影响
DOI：
10.1088/1361-648x/acc91e
复制
发表时间：
2023
期刊：
影响因子：
--
通讯作者：
Shatruk, Michael
中科院分区：
文献类型：
--
作者：
Adams, Milo;Huang, Chen;Shatruk, Michael
我们报告了一个理论研究的影响，锰和钴替代的过渡金属网站的Kagomé晶格铁磁体，Fe 3Sn 2。在此，通过密度泛函理论计算母相和Fe 3− x M x Sn 2（M= Mn，Co; x= 0.5，1.0）的替代结构模型，研究了Fe 3 Sn 2的空穴和电子掺杂效应。所有优化的结构有利于铁磁基态。电子态密度（DOS）和能带结构图的分析表明，空穴（电子）掺杂导致每个Fe原子和每个晶胞的磁矩逐渐减少（增加）。在Mn和Co取代的情况下，高DOS保留在费米能级附近。与Co的电子掺杂的节带退化的损失的结果，而在与Mn的空穴掺杂的情况下，新兴的节带退化和flatbands最初被抑制在Fe 2.5 Mn 0.5 Sn 2，但重新出现在Fe 2 MnSn 2。这些结果提供了关键的见解潜在的修改有趣的耦合之间的电子和自旋自由度观察到的Fe 3 Sn 2。
We report a theoretical investigation of effects of Mn and Co substitution in the transition metal sites of the kagomé-lattice ferromagnet, Fe 3 Sn 2. Herein, hole-and electron-doping effects of Fe 3 Sn 2 have been studied by density-functional theory calculations on the parent phase and on the substituted structural models of Fe 3− x M x Sn 2 (M= Mn, Co; x= 0.5, 1.0). All optimized structures favor the ferromagnetic ground state. Analysis of the electronic density of states (DOS) and band structure plots reveals that the hole (electron) doping leads to a progressive decrease (increase) in the magnetic moment per Fe atom and per unit cell overall. The high DOS is retained nearby the Fermi level in the case of both Mn and Co substitutions. The electron doping with Co results in the loss of nodal band degeneracies, while in the case of hole doping with Mn emergent nodal band degeneracies and flatbands initially are suppressed in Fe 2.5 Mn 0.5 Sn 2 but re-emerge in Fe 2 MnSn 2. These results provide key insights into potential modifications of intriguing coupling between electronic and spin degrees of freedom observed in Fe 3 Sn 2.