First-principles design of halide-reduced electrides: Magnetism and topological phases
First-principles design of halide-reduced electrides: Magnetism and topological phases
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DOI：
10.1103/physrevmaterials.5.044203
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发表时间：
2020-11
影响因子：
3.4
通讯作者：
Tong Yu;M. Hirayama;J. A. Flores-Livas;Marie-Therese Huebsch;T. Nomoto;R. Arita
中科院分区：
文献类型：
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作者：
Tong Yu;M. Hirayama;J. A. Flores-Livas;Marie-Therese Huebsch;T. Nomoto;R. Arita
我们提出了一种从传统材料中寻找潜在电子的设计方案。从稀土卤化物开始，我们排除了卤素，并进行了全局结构优化，以获得稳定的相，但有多余的电子被限制在间隙空穴中。然后，用磁性稀土元素进行化学取代，实现了自旋极化的间隙态。有趣的是，对预测体系的能带拓扑分析表明，在这些电子中可能出现了拓扑磁性。我们报道了两族设计的电子：$A_2$C$_2和$A_2$Ge($A=$Y或Gd)，它们都是没有自旋-轨道耦合的拓扑节点线半金属(金属)，并在Gd的存在下表现出明显的自旋极化间隙态。我们的工作建立了功能电子设计的另一种计算方法，并突出了嵌入电子的磁性和拓扑相。
We propose a design scheme for seeking potential electrides derived from conventional materials. Starting with rare-earth element based halides, we exclude the halogen and perform global structure optimization to obtain stable phases but having an excess of electrons confined inside interstitial cavities. Then, spin-polarized interstitial states are realized by chemical substitution with magnetic lanthanides. Interestingly, the band-topology analysis for the predicted systems evidences the possible emergence of topological magnetism in these electrides. We report two families of designed electrides, $A_2$C$_2$ and $A_2$Ge ($A=$ Y or Gd), both of which turn out to be topological nodal line semimetals (metals) in the absence of spin-orbit coupling and manifest spin-polarized interstitial states with the inclusion of Gd. Our work establishes an alternative computational approach of functional electrides design and highlights the magnetism and topological phases embedded in electrides.