论文标题
ti \ textsubscript {2} c和fe \ textsubscript {2} c中磁性属性的堆叠和层依赖性
Stacking and Layer dependence of magnetic properties in Ti\textsubscript{2}C and Fe\textsubscript{2}C
论文作者
论文摘要
磁性mxenes原来是探索2D磁性的重要材料系列。然而，从微观的角度来看，这些材料中层厚度，堆叠模式和磁性的相互依赖性的研究仍然缺乏。在这项工作中，我们使用了基于密度功能理论（DFT）计算来了解层厚度和堆叠对两个磁性MXENES中磁性的影响，即Ti $ _ {2} $ C和Fe $ _ {2} $ C在其单层和双层形式中。使用其电子结构和标准化模型来计算和分析基态磁结构，磁矩，磁交换相互作用，磁过渡温度和磁各向异性能量。我们发现，在两个系统中，层厚度（单层与双层）的增加都会影响基态磁构型，这是由磁交换相互作用的变化驱动的。虽然堆叠模式的效果在ti $ _ {2} $ c中相当薄弱，但它们在定性和定量上都是实质性的，在fe $ _ {2} $ c中。从其电子结构中分析了计算的结果。结果表明，通过调整层厚度和堆叠模式，可以在Fe $ _ {2} $ C中获得有趣的物理效果，从而使其更适合设备应用。
Magnetic MXenes are turning out to be an important family of materials for exploring 2D magnetism. However, investigations into the inter-dependence of layer thickness, stacking patterns and magnetism in these materials, from a microscopic point of view, is still lacking. In this work, we have used Density Functional Theory (DFT) based calculations to understand the effects of layer thickness and stacking on the magnetic properties in two magnetic MXenes, Ti$_{2}$C and Fe$_{2}$C in their monolayer and bilayer forms. The ground state magnetic structures, magnetic moments, magnetic exchange interactions, magnetic transition temperatures and magnetic anisotropy energies are calculated and analysed using their electronic structures and standardised models. We find that in both systems increase in layer thickness (monolayer to bilayer) affects the ground state magnetic configuration which is driven by the changes in the magnetic exchange interactions. While the effects of stacking pattern is rather weak in Ti$_{2}$C, they are substantial, both qualitatively and quantitatively in Fe$_{2}$C. The computed results are analysed from their electronic structures. The results suggest that fascinating physical effects can be obtained in Fe$_{2}$C by tuning the layer thickness and stacking patterns, making it more suitable for device applications.
