论文标题
晶体中的轨道大厅效应:原子间和原子内贡献
Orbital Hall effect in crystals: inter-atomic versus intra-atomic contributions
论文作者
论文摘要
轨道大厅效应(OHE)表示轨道角动量的电荷不中性流横向到初始电荷电流。最近的理论研究表明,过渡金属显示出相当大的OHE,鼓励沿着该方向进行实验搜索。尽管如此,这些理论中的大多数都认为轨道力矩源自立即围绕原子核的区域,采用了所谓的{\ IT原子中心近似}。但是,在周期性的晶体中,间质区域的贡献至关重要,可能导致对OHE的严重误解。通过将轨道磁化的“现代理论”应用于OHE,我们评估了第一原理中原子内和原子间贡献的相对重要性。我们发现,尽管OHE主要是宽带隙半导体(例如MOS $ _2 $)的原子内,但原子间贡献在狭窄的带隙半导体(SNTE,PBTE)和过渡金属(PT,V等)中至关重要。这些预测使以前一些作品中采用的原子中心近似无效,并为实现有效的轨道电流来源而开放的观点无效。
The orbital Hall effect (OHE) designates the generation of a charge-neutral flow of orbital angular momentum transverse to an initial charge current. Recent theoretical investigations suggest that transition metals display sizable OHE, encouraging experimental search along this direction. Nonetheless, most of these theories assume that the orbital moment originates from the region immediately surrounding the atom core, adopting the so-called {\it atomic center approximation}. In periodic crystals though, the contribution of the interstitial regions is crucial and can lead to a severe misestimation of the OHE. By applying the "modern theory" of orbital magnetization to the OHE, we assess the relative importance of intra-atomic and inter-atomic contributions in selected materials from first principles. We find that whereas the OHE is mostly of intra-atomic origin for wide band-gap semiconductors (e.g., MoS$_2$), the inter-atomic contribution becomes crucial in narrow band-gap semiconductors (SnTe, PbTe) and transition metals (Pt, V etc.). These predictions invalidate the atomic center approximation adopted in some of the previous works and open perspectives for the realization of efficient sources of orbital currents.