Nonequilibrium spin texture within a thin layer below the surface of current-carrying topological insulator Bi$_2$Se$_3$: A first-principles quantum transport study

TL;DR

This study predicts a noncollinear spin texture induced by unpolarized current in a Bi2Se3 topological insulator, extending below the surface, using advanced first-principles quantum transport methods.

Contribution

It introduces a first-principles NEGF+DFT approach to analyze nonequilibrium spin textures in topological insulators with noncollinear spins and spin-orbit coupling.

Findings

Unpolarized current generates a noncollinear spin texture on the TI surface.

The spin texture extends approximately 2 nm into the bulk.

A transverse spin component is dominant, with a smaller out-of-plane component depending on current direction.

Abstract

We predict that unpolarized charge current injected into a ballistic thin film of prototypical topological insulator (TI) Bi$_2$Se$_3$ will generate a {\it noncollinear spin texture} $\mathbf{S}(\mathbf{r})$ on its surface. Furthermore, the nonequilibrium spin texture will extend into $\simeq 2$ nm thick layer below the TI surfaces due to penetration of evanescent wavefunctions from the metallic surfaces into the bulk of TI. Averaging $\mathbf{S}(\mathbf{r})$ over few \AA{} along the longitudinal direction defined by the current flow reveals large component pointing in the transverse direction. In addition, we find an order of magnitude smaller out-of-plane component when the direction of injected current with respect to Bi and Se atoms probes the largest hexagonal warping of the Dirac-cone dispersion on TI surface. Our analysis is based on an extension of the nonequilibrium Green functions combined with density functional theory (NEGF+DFT) to situations involving noncollinear spins and spin-orbit coupling. We also demonstrate how DFT calculations with properly optimized local orbital basis set can precisely match putatively more accurate calculations with plane-wave basis set for the supercell of Bi$_2$Se$_3$.