Effect of Spin Orbit Coupling in non-centrosymmetric half-Heusler alloys

TL;DR

This study investigates the spin-orbit coupling effects in non-centrosymmetric half-Heusler alloys, revealing complex spin textures, various spin splitting phenomena, and potential applications in spin valleytronics based on first-principles calculations.

Contribution

It provides a detailed analysis of spin-orbit effects and spin textures in specific half-Heusler alloys, highlighting the role of local symmetry and orbital participation, which is novel in this material class.

Findings

Identification of Dresselhaus and Rashba effects at high symmetry points.

Discovery of non-trivial Zeeman spin splitting at the W point.

Potential for spin valleytronics applications in heavy-element half-Heusler alloys.

Abstract

Spin-orbit coupled electronic structure of two representative non-polar half-Heusler alloys, namely 18 electron compound CoZrBi and 8 electron compound SiLiIn have been studied in details. An excursion through the Brillouin zone of these alloys from one high symmetry point to the other revealed rich local symmetry of the associated wave vectors resulting in non-trivial spin splitting of the bands and consequent diverse spin textures in the presence of spin-orbit coupling. Our first principles calculations supplemented with low energy $\boldsymbol{k.p}$ model Hamiltonian revealed the presence of linear Dresselhaus effect at the X point having $D_{2d}$ symmetry and Rashba effect with both linear and non-linear terms at the L point with $C_{3v}$ point group symmetry. Interestingly we have also identified non-trivial Zeeman spin splitting at the non-time reversal invariant W point and a pair of non-degenerate bands along the path $\Gamma$ to L displaying vanishing spin polarization due to the non-pseudo polar point group symmetry of the wave vectors. Further a comparative study of CoZrBi and SiLiIn suggest, in addition, to the local symmetry of the wave vectors, important role of the participating orbitals in deciding the nature and strength of spin splitting. Our calculations identify half-Heusler compounds with heavy elements displaying diverse spin textures may be ideal candidate for spin valleytronics where spin textures can be controlled by accessing different valleys around the high symmetry k-points.