Preprint Review Version 1 Preserved in Portico This version is not peer-reviewed

Chirality in the Solid State: Chiral Crystal Structures in Chiral and Achiral Space Groups

Version 1 : Received: 5 July 2022 / Approved: 6 July 2022 / Online: 6 July 2022 (08:55:56 CEST)

How to cite: Fecher, G.H.; Kübler, J.; Felser, C. Chirality in the Solid State: Chiral Crystal Structures in Chiral and Achiral Space Groups. Preprints 2022, 2022070091 (doi: 10.20944/preprints202207.0091.v1). Fecher, G.H.; Kübler, J.; Felser, C. Chirality in the Solid State: Chiral Crystal Structures in Chiral and Achiral Space Groups. Preprints 2022, 2022070091 (doi: 10.20944/preprints202207.0091.v1).

Abstract

Chirality depends on particular symmetries. For crystal structures it describes the absence of mirror planes and inversion centers, and in addition to translations, only rotations are allowed as symmetry elements. However, chiral space groups have additional restrictions on the allowed screw rotations as a symmetry element, because they always appear in enantiomorphous pairs. This study classifies and distinguishes the chiral structures and space groups. The chirality is quantified using Hausdorff distances and continuous chirality measures and selected crystal structures are reported. The chirality is discussed for bulk solids and their surfaces. Moreover, the band structure, and thus, the density of states, is found to be affected by the same crystal parameters as the chirality. However, it is independent of handedness. The Berry curvature, as a topological measure of the electronic structure, depends on the handedness, but is not a proof for the chirality because it responds on the inversion of a structure. For molecules, optical circular dichroism is one of the most important measures for the chirality. Thus, it is proposed in this study that the circular dichroism in the angular distribution of photoelectrons in high symmetry configurations can be used to distinguish the handedness of chiral solids and their surfaces.

Keywords

Chiral Materials; Chiral Space Groups; Chirality; Chirality measure; Electronic structure; Circular Dichroism

Subject

MATERIALS SCIENCE, General Materials Science

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