界面和手性分子中的自旋轨道电子学效应建模
Modelling spin-orbitronics effects at interfaces and chiral molecules
AI总结：
本文利用密度泛函理论和电子波包实时动力学，研究氧化Cu表面和手性分子结中轨道电流的产生与传播，发现Cu/O系统中轨道极化的界面增强与体淬灭、分子结中轨道电流的长程传播等关键现象。
摘要：
在纳米电子学中利用轨道角动量（OAM）电流（例如通过自旋轨道力矩（SOT）操纵磁化）代表了一个被称为“自旋轨道电子学”的新兴领域。本文使用密度泛函理论（DFT）和电子波包的实时动力学，探索了两种代表性系统中轨道电流的产生和传播可能性：氧化Cu表面（已知Cu/O界面处会形成大OAM）和由手性分子连接的两条碳链构成的模型分子结。在Cu/O系统中，来自Cu引线的入射波包的轨道极化在Cu/O界面处显著增强，但由于渐近体态的轨道淬灭，在体Cu中迅速衰减。有趣的是，如果允许跨氧层的有限传输（例如在隧道结几何结构中），则预测传输（或反射）电流会产生显著的自旋极化，这种极化能在更长距离上保持，并且可通过施加的面内电压进一步调控。对于分子结，手性分子轨道对碳pₓ和pᵧ（简并）通道的混合不仅高效产生轨道电流，还使其沿碳链长程传播。
英文摘要：
Using orbital angular momentum (OAM) currents in nanoelectronics, for example, for magnetization manipulation via spin-orbit torque (SOT), represents a growing field known as "spin-orbitronics". Here, using the density functional theory (DFT) and the real-time dynamics of electronic wave packets, we explore a possibility of generation and propagation of orbital currents in two representative systems: an oxidized Cu surface (where large OAMs are known to form at the Cu/O interface) and a model molecular junction made of two carbon chains connected by a chiral molecule. In the Cu/O system, the orbital polarization of an incident wave packet from the Cu lead is strongly enhanced at the Cu/O interface but then rapidly decays in the bulk Cu due to orbital quenching of asymptotic bulk states. Interestingly, if a finite transmission across the oxygen layer is allowed (in a tunnel junction geometry, for example), a significant spin-polarization of transmitted (or reflected) currents is instead predicted which persists at a much longer distance and can be further tuned by an applied in-plane voltage. For the molecular junction, the mixing of the carbon $p_x$ and $p_y$ (degenerate) channels by the chiral molecular orbital gives rise not only to an efficient generation of orbital current but also to its long-range propagation along the carbon chain.
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