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Strain tailored electronic structure and magnetic properties of Fe-doped Zr8C4T8 (T = F, O) monolayers
Physica E: Low-dimensional Systems and Nanostructures ( IF 2.9 ) Pub Date : 2022-09-14 , DOI: 10.1016/j.physe.2022.115488
Xianghui Duan , Baozeng Zhou , Xiaocha Wang

Two-dimensional MXenes materials, owing to their unique electronic properties, have potential applications in novel low-dimensional spintronic devices. Here, the different adsorption structures of Fe-doped Zr8C4T8 (T = F, O) monolayers are studied by first-principles calculations. It is found that the Zr8C4T8 (T = F, O) structures are non-magnetic. The Fe doping, Zr7FeC4T8 (T = F, O), not only introduces magnetism into the Zr8C4T8 (T = F, O) system, but also changes the electronic properties of the Zr8C4T8 (T = F, O). The electronic properties and magnetic anisotropy of Zr7FeC4O8-I structure can be controlled by biaxial strain. In addition, under biaxial strains of 0%, ±2%, −4%, ±6%, and ±8%, the Zr7FeC4O8-I structure shows half-metallic characteristic, but their electronic structure is formed for different reasons. At the biaxial strain of +4%, the monolayer Zr7FeC4O8-I is a metal. The magnetism of the Zr7FeC4O8-I structure is also affected by strain. Its magnetic moment is increased with the increase of biaxial strain. The magnetic anisotropy of the Zr7FeC4O8-I is also different at different strain. When the applied strain is −8%, −6%, −4%, −2%, 0%, +2% and +4%, the Zr7FeC4O8-I shows IMA, while it shows PMA at a strain of +6% and +8%. Our results reveal that the monolayer Zr7FeC4O8-I have potential applications in spintronic devices.



中文翻译:

铁掺杂 Zr8C4T8 (T = F, O) 单层的应变定制电子结构和磁性

二维 MXenes 材料由于其独特的电子特性,在新型低维自旋电子器件中具有潜在应用。 在这里,通过第一性原理计算研究了Fe掺杂的Zr 8 C 4 T 8 ( T = F, O) 单分子层的不同吸附结构。发现Zr 8 C 4 T 8 ( T  =F,O)结构是非磁性的。Fe掺杂,Zr 7 FeC 4 T 8 ( T  = F, O),不仅将磁性引入Zr 8 C 4 T 8 ( T =F,O)体系,也改变了Zr 8 C 4 T 8 ( T  = F,O)的电子性质。Zr 7 FeC 4 O 8 -I结构的电子特性和磁各向异性可以通过双轴应变来控制。此外,在0%、±2%、-4%、±6%和±8%的双轴应变下,Zr 7 FeC 4 O 8 -I结构呈现半金属特性,但其电子结构形成为不同的原因。在+4%的双轴应变下,单层Zr 7 FeC 4 O 8 -I是金属。Zr 7的磁性FeC 4 O 8 -I结构也受应变影响。它的磁矩随着双轴应变的增加而增加。Zr 7 FeC 4 O 8 -I的磁各向异性在不同应变下也不同。当施加的应变为-8%、-6%、-4%、-2%、0%、+2%和+4%时,Zr 7 FeC 4 O 8 -I显示IMA,而它显示PMA在a +6% 和 +8% 的应变。我们的研究结果表明,单层 Zr 7 FeC 4 O 8 -I 在自旋电子器件中具有潜在应用。

更新日期:2022-09-14
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