Rashba-Dirac cones at the tungsten surface: Insights from a tight-binding model and thin film subband structure

TL;DR

This paper develops a tight-binding model for tungsten surface states, revealing how surface relaxation and intra-site spin-orbit interactions influence Rashba-Dirac cones and spin polarization, with implications for topological phenomena.

Contribution

It introduces a detailed tight-binding model that captures the anisotropic Dirac cones and Rashba-like spin polarization of tungsten surface states, emphasizing the role of surface relaxation and intra-site spin-orbit effects.

Findings

Surface relaxation increases orbital overlaps affecting surface states.

Bulk mode hybridization can reverse spin electron directions.

Intra-site spin-orbit matrix elements are key to Rashba-Dirac cone formation.

Abstract

A tight-binding model of bcc tungsten that includes spin-orbit coupling is developed and applied to the surface states of (110) tungsten thin films. The model describes accurately the anisotropic Dirac cone-like dispersion and Rashba-like spin polarization of the surface states, including the crucial effect of the relaxation of the surface atomic layer of the tungsten towards the bulk. It is shown that the surface relaxation affects the tungsten surface states because it results in increased overlaps between atomic orbitals of the surface atomic layer and nearby layers whereas electric fields that are due to charge transfer between the tungsten and the vacuum near the surface or between the bulk and surface layers do not significantly affect the Rashba-Dirac surface states. It is found that hybridization with bulk modes has differing strengths for thin film surface states belonging to the upper and lower Rashba-Dirac cones and results in $reversal$ of the directions of travel of spin $\uparrow$ and $\downarrow$ electrons in most of the upper Rashba-Dirac cone relative to those expected from phenomenology. It is also shown that intrasite (not intersite) matrix elements of the spin-orbit Hamiltonian are primarily responsible for the formation of the Rashba-Dirac cones, and their spin polarization. This finding should be considered when modeling topological insulators, the spin Hall effect and related phenomena.