A new approach to analyzing the spinor wave functions: Effect of strain on the electronic structure and optical transitions in bulk CdSe

TL;DR

This paper introduces a novel method for analyzing spinor wave functions in electronic structure calculations, focusing on the effects of strain on bulk CdSe's electronic and optical properties, and enhances understanding of optical transition polarization.

Contribution

It develops a projection-based analysis technique for spinor wave functions and applies it to strained CdSe, providing new insights into valence band mixing and optical transition polarization.

Findings

Reveals how strain affects valence band structure in CdSe.

Allows unambiguous determination of optical transition polarization.

Calculates optical transition matrix elements using spinor wave functions.

Abstract

An approach to analyzing the spinor wave functions that appear in the electronic structure calculations when taking the spin-orbit interaction into account is developed. It is based on the projection analysis of angular parts of wave functions onto irreducible representations of the point group and analysis of the evolution of the energy levels upon the adiabatic turning on the spin-orbit interaction. The technique is illustrated by an example of the changes in the valence band structure in strained bulk CdSe with zinc-blende structure. An analysis of the character of mixing of various branches of the valence band supports the Luttinger-Kohn model of the valence band. It is shown that the above calculations complemented by the Zeeman splitting in a magnetic field make it possible to unambiguously determine the polarization of all optical transitions. Using the spinor wave functions, matrix elements of optical transitions between the valence subbands and the conduction band are calculated.