论文标题
非磁性电气HF2S上的磁表面
Magnetic surface on nonmagnetic bulk of electride Hf2S
论文作者
论文摘要
最近的实验报道了具有出色稳定性和连续电催化能力的自pas养电hf2s [S. H. Kang等人，科学。 ADV。 6，EABA7416（2020）]。从其2H型分层结构开始，我们研究了单层和多层形式中电气HF2S的电子，磁性和传输性能，通过结合第一原则电子结构计算和kubo公式方法。我们的计算表明，HF2S电气的这些薄膜在动态和热力学上均具有稳定。令人惊讶的是，计算进一步表明，HF2S多层的最高HF原子和表面电子气体是旋转极化的，而内层层的内部HF原子和中间区域的电子气体仍然是非磁性的。由于磁性表面，多层HF2s表现出许多不寻常的传输特性，例如表面异常霍尔效应和电场诱导的层霍尔效应。我们对HF2的理论预测要求将来的实验验证。
Recent experiment reported the self-passivated electride Hf2S with excellent stability and continuous electrocatalytic ability [S. H. Kang et al., Sci. Adv. 6, eaba7416 (2020)]. Starting from its 2H-type layered structure, we have studied the electronic, magnetic, and transport properties of the electride Hf2S in the monolayer and multilayer forms by combining first-principles electronic structure calculations and Kubo formula approach. Our calculations indicate that these thin films of Hf2S electride are both dynamically and thermodynamically stable. Astonishingly, the calculations further show that the outmost Hf atoms and the surface electron gas of the Hf2S multilayers are spin polarized, while the inner Hf atoms and the electron gas in the interlayer regions remain nonmagnetic. Due to the magnetic surface, the multilayer Hf2S exhibits many unusual transport properties such as the surface anomalous Hall effect and the electric-field-induced layer Hall effect. Our theoretical predictions on Hf2S call for future experimental verification.
