A new approach to analyzing the spinor wave functions: Effect of strain on the electronic structure and optical transitions in bulk CdSe
arXiv (Cornell University)(2023)
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.
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Key words
electronic structure,spinor wave functions,optical transitions
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