EuS/InAs界面电子结构对成键构型的依赖性
Dependence of the electronic structure of the EuS/InAs interface on the bonding configuration
摘要：
最近，EuS/InAs界面引起了人们的注意，在强自旋轨道半导体中诱导磁交换关联的可能性，这可能是有用的拓扑量子器件。我们使用具有机器学习的Hubbard $U$校正的密度泛函理论（DFT）[npj Comput. Mater. 6，180（2020）]以阐明界面处的键合构型对电子结构的影响。对于这里考虑的所有界面配置，我们发现EuS价带最大值（VBM）低于InAs VBM。此外，分散态出现在界面处的InAs VBM的顶部，这在两种材料中都不单独存在。这些状态主要由界面附近的InAs层贡献。它们位于界面处，可能是由于电荷从EuS转移到InAs。的界面配置影响的EuS VBM相对于InAs VBM的位置，以及界面状态的色散。对于这里研究的所有接口配置，在InAs的感应磁矩是小的。这表明，该接口，在其相干形式在这里研究，是没有前途的诱导平衡的磁性InAs。
英文摘要：
Recently, the EuS/InAs interface has attracted attention for the possibility of inducing magnetic exchange correlations in a strong spin-orbit semiconductor, which could be useful for topological quantum devices. We use density functional theory (DFT) with a machine-learned Hubbard $U$ correction [npj Comput. Mater. 6, 180 (2020)] to elucidate the effect of the bonding configuration at the interface on the electronic structure. For all interface configurations considered here, we find that the EuS valence band maximum (VBM) lies below the InAs VBM. In addition, dispersed states emerge at the top of the InAs VBM at the interface, which do not exist in either material separately. These states are contributed mainly by the InAs layer adjacent to the interface. They are localized at the interface and may be attributed to charge transfer from the EuS to the InAs. The interface configuration affects the position of the EuS VBM with respect to the InAs VBM, as well as the dispersion of the interface state. For all interface configurations studied here, the induced magnetic moment in the InAs is small. This suggests that this interface, in its coherent form studied here, is not promising for inducing equilibrium magnetic properties in InAs.
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