论文标题
第一原理理论的内在旋转和轨道大厅以及金属单原子晶体中的nernst效果
First-principles theory of intrinsic spin and orbital Hall and Nernst effects in metallic monoatomic crystals
论文作者
论文摘要
旋转和轨道电流的产生在自旋能力的领域至关重要。在这项工作中，使用相对论密度的功能理论和Kubo线性形式主义，我们系统地研究了40个单原子金属的旋转大厅和轨道霍尔效应。旋转厅电导率（SHC）和轨道霍尔电导率（OHC）是根据电化学潜力的函数计算的，还研究了自旋轨道相互作用强度的影响。我们的计算预测$ sp $金属中的OHC相当小，但是在$ d $ band金属中具有更大的OHC，最大值[$ \ sim 8000 \，（（\ hbar/e）ω^{ - 1} {\ rm cm cm}^{ - 1} $在$ d $系列的中间。使用Mott公式，我们评估了自旋和轨道霍尔效应的热对应物，自旋Nernst效果（SNE）和轨道Nernst效应（一个）。我们发现，尚未观察到的一个明显大于SNE（$ \ sim 10 \ times $），并且具有10组元素（Ni，PD和PT）的最大值。我们的工作提供了单原子金属中电和热诱导的自旋和轨道传输的广泛概述。
The generation of spin and orbital currents is of crucial importance in the field of spin-orbitronics. In this work, using relativistic density functional theory and the Kubo linear-response formalism, we systematically investigate the spin Hall and orbital Hall effects for 40 monoatomic metals. The spin Hall conductivity (SHC) and orbital Hall conductivity (OHC) are computed as a function of the electrochemical potential and the influence of the spin-orbit interaction strength is also investigated. Our calculations predict a rather small OHC in $sp$ metals, but a much larger OHC in $d$-band metals, with maximum values [$\sim 8000\,(\hbar/e)Ω^{-1}{\rm cm}^{-1}$] near the middle of the $d$ series. Using the Mott formula, we evaluate the thermal counterparts of the spin and orbital Hall effects, the spin Nernst effect (SNE) and the orbital Nernst effect (ONE). We find that the as-yet unobserved ONE is significantly larger ($\sim 10 \times$) than the SNE and has maximum values for group 10 elements (Ni, Pd, and Pt). Our work provides a broad overview of electrically- and thermally-induced spin and orbital transport in monoatomic metals.
