Spin-orbit interaction in the k \cdot p theory for cubic crystals

TL;DR

This paper revises the treatment of spin-orbit interaction in the k·p theory for cubic crystals, emphasizing the importance of double group considerations for accurate band structure and magnetic property descriptions.

Contribution

It demonstrates that single group approaches are inadequate and establishes the necessity of double group formulation for correct spin-orbit interaction modeling.

Findings

Double group consideration affects all zone center states.

Rearrangement of conduction band states can cause band inversion.

Double group formulation links interaction parameters to Luttinger invariants.

Abstract

Recent work by Elder, Ward and Zhang [Phys. Rev. B83. 165210 (2011)] has shown need for correction and modification of current implementation of the k.p method and operator ordering scheme using the interaction parameters defined under double group consideration. This manuscript examines the difference in treatment of spin-orbit interaction under the single and double group formulations. We show that the restriction to the adapted double group bases, brought about by the imposition of single group selection rule in calculating the k.p interaction, is not appropriate. In addition, the unitary transformation employed in the literature to diagonalise the intra-band spin orbit interaction in semiconductors with diamond lattice can not remove the inter-band terms. It leads to a bases set for valence band ordered differently from D_3/2^+ in the O(3) group thus invalidating any correlation of magnetic quantum number to the z component of angular momentum. Under the double group consideration, spin-orbit interaction affects all the zone centre states and offers a mechanism for changing the relative positions of various zone centre states in the conduction band. In addition to the mixing caused by k independent spin orbit terms, formation of hybridised orbitals under double group rules also produce mixing. This can lead to inversion in materials such as \alpha-tin. The re-arrangement of conduction band zone centre states leads to a negative \gamma_2 in most materials with respect to the valence band bases having the same order as D_3/2^+ in the O(3) group. The double group formulation is also required in the description of Zeeman interaction, including the S.B term, for the mixed zone centre states. It provides a correspondence between second order interaction parameters and the Luttinger invariants. ...