论文标题

仔细研究对称约束和自旋轨道耦合如何形成BI的电子结构(111)

A closer look at how symmetry constraints and the spin-orbit coupling shape the electronic structure of Bi(111)

论文作者

Alcantara-Ortigoza, Marisol, Rahman, Talat S.

论文摘要

对BI(111)薄膜的相对论密度功能理论计算进行重新审视其带状结构和宏观样本的带状结构。我们的39-纤维胶片($ \ sim $ 〜15〜nm)的频带结构表明,(1)$ \ sim $ 9 nm胶片足以描述Bi(111),(2)沿$ \ edline {γm} $方向在区域内的两个分裂的金属分支,沿着$ \ +叠加{γm} $的两种分裂的金属分支在区域内部的边界范围 - (3)金属表面状态的存在及其观察到的分裂都不与反转\ emph {不对称}有关。因此,在这种状态下观察到的自旋质地不是由克莱姆斯退化的提升而引起的,它们的分裂不是rashba型。相反,我们建议(1)金属分支的大量分裂是$ m_j = \ pm1/2 $ - $ m_j = \ pm3/2 $分裂,(2)(2)金属分支观察到的旋转纹理可能只会发生,因为几乎没有改变的强大的共线键被BI(111)bi(111)表面上无法获得磁性偏光化。我们强调的是,在表面的翻译对称性所隐含的$ m $ $ m $ - $ m $点上,无论存在反演对称中心,都无法满足。我们表明,不存在$ m $的磁性不连续性,这也解释了为什么测量的金属分支的自旋极化在$ m $附近消失。我们通过不同的结构/电子扰动诱导RASHBA对BI(111)的频带结构的影响,以揭示Kramers退化的实际提升,并发现对薄膜的扰动的大小与Rashba-Split状态的分裂和位置相关。

Relativistic density-functional-theory calculations of Bi(111) thin films are performed to revisit their band structure and that of macroscopic samples. The band structure of a our 39-bilayer film ($\sim$~15~nm) shows that (1) $\sim$9-nm films are enough to describe that of Bi(111), (2) The two split surface-state metallic branches along the $\overline{ΓM}$ direction do not overlap with the bulk band at the zone boundary but lie within the A7-distortion-induced conduction-valence band gap, and (3) Neither the existence of the metallic surface states nor their observed splitting is related to inversion \emph{asymmetry}. Thus, the spin texture observed in such states is not caused by the lifting of the Kramers degeneracy and their splitting is not of the Rashba-type. We instead propose that (1) the large splitting of the metallic branches is a $m_j=\pm1/2$-$m_j=\pm3/2$ splitting and (2) the spin texture observed for the metallic branches may only occur because the almost unaltered strong covalent bonds retained by Bi(111) surface atoms cannot afford magnetic polarization. We emphasize that degeneracy at the $M$-point of the SBZ of Bi(111) -- implied by the translational symmetry of the surface -- is satisfied irrespectively of the presence of inversion symmetry centers. We show that the magnetic-moment discontinuity at $M$ does not exist, which also explains why the measured spin-polarization of the metallic branches vanishes near $M$. We induce the Rashba effect on the band structure of Bi(111) via different structural/electronic perturbations to reveal the actual lifting of the Kramers degeneracy and find that the magnitude of the perturbation imposed on a film correlates with the magnitude of the splitting and the localization of the Rashba-split states.

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