Electron doping as a handle to increase the Curie temperature in ferrimagnetic Mn 3 Si 2 X 6 (X = Se, Te)
Electron doping as a handle to increase the Curie temperature in ferrimagnetic Mn 3 Si 2 X 6 (X = Se, Te)
复制标题
电子掺杂作为提高亚铁磁性 Mn 3 Si 2 X 6 (X = Se, Te) 居里温度的手段
DOI：
10.1039/d3cp05525f
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发表时间：
2024
影响因子：
3.3
通讯作者：
Qiao L
中科院分区：
文献类型：
--
作者：
Qiao L
通过对Mn_3Si_2X_6（X = Se，Te）的从头算模拟结果的分析，我们首先讨论了阴离子取代所引起的电子和磁性的相似性和差异，包括尺寸、电负性、p电子带宽和自旋轨道耦合强度。例如，通过平均场理论和基于密度泛函理论的模拟，我们证明了已知存在于Mn3Si2Te6中的磁挫折，也存在于Mn3Si2Se6中，并导致亚铁磁基态。基于这些结果，我们提出了一种策略，电子掺杂，以减少挫折，从而提高居里温度（TC）。为此，我们首先研究了电子掺杂对电子结构和磁性的影响，并讨论了两种化合物的差异，沿着讨论了其原因。其次，我们进行了蒙特-卡罗模拟，考虑从第一到第五最近邻磁相互作用和单离子各向异性，并显示电子掺杂有效地提高TC。
By analysing the results of ab initio simulations performed for Mn3Si2X6 (X = Se, Te), we first discuss the analogies and the differences in electronic and magnetic properties arising from the anion substitution, in terms of size, electronegativity, band widths of p electrons and spin–orbit coupling strengths. For example, through mean-field theory and simulations based on density functional theory, we demonstrate that magnetic frustration, known to be present in Mn3Si2Te6, also exists in Mn3Si2Se6 and leading to a ferrimagnetic ground state. Building on these results, we propose a strategy, electronic doping, to reduce the frustration and thus to increase the Curie temperature (TC). To this end, we first study the effect of electronic doping on the electronic structure and magnetic properties and discuss the differences in the two compounds, along with their causes. Secondly, we perform Monte-Carlo simulations, considering from the first to the fifth nearest–neighbor magnetic interactions and single-ion anisotropy, and show that electron doping efficiently raises the TC.