Torsion and Axial Deformations of Chalcogen Helical Chains (S, Se, Te): First Principles Calculations Using Line Symmetry Groups

The atomic structure, electronic, phonon, and optical properties of chalcogen helical chains (S, Se, Te) were studied using line symmetry groups and DFT calculations. The whole possible range of torsion deformations (from 0° to 180°), as well as the range of axial deformations (from 0.6 to 1.6) were...

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Bibliographic Details

Published in:	Nanomaterials
Main Authors:	Robert A. Evarestov, Vitaly V. Porsev, Dmitry D. Kuruch, Polina Yu. Cherezova
Format:	Article
Language:	English
Published:	MDPI AG 2025-03-01
Subjects:	sulfur selenium tellurium line symmetry groups helical chains DFT
Online Access:	https://www.mdpi.com/2079-4991/15/7/505