[en] We compare the various chirality measures most widely used in the literature to quantify chiral symmetry in extended solids, i.e., the continuous chirality measure and the Hausdorff distance. By studying these functions in an algebraically tractable case, we can evaluate their strengths and weaknesses when applied to more complex crystals. Going beyond those classical calculations, we propose a different method to quantify the handedness of a crystal based on a pseudoscalar function, i.e., the helicity during a soft phonon mode driven displacive phase transition from an achiral structure. This quantity, borrowed from hydrodynamics, can be computed from the eigenvector carrying the system from the high-symmetry nonchiral phase to the low-symmetry chiral phase. Different model systems like K3NiO2, CsCuCl3, and MgTi2O4 are used as test cases where we show the superior interest of using helicity to quantify chirality in displacive chiral transitions together with the handedness distinction.
Research Center/Unit :
Q-MAT - Quantum Materials - ULiège
Disciplines :
Physics
Author, co-author :
Gomez Ortiz, Fernando ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux
Fava, Mauro ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux
McCabe, Emma E. ; Department of Physics, Durham University, Durham, United Kingdom
Romero, Aldo ; Université de Liège - ULiège > Département de physique > Physique des matériaux et nanostructures ; Department of Physics and Astronomy, West Virginia University, Morgantown, United States
Bousquet, Eric ; Université de Liège - ULiège > Département de physique
Language :
English
Title :
Structural chirality measurements and computation of handedness in periodic solids
Publication date :
November 2024
Journal title :
Physical Review. B
ISSN :
2469-9950
eISSN :
2469-9969
Publisher :
American Physical Society
Volume :
110
Issue :
17
Pages :
174112
Peer reviewed :
Peer Reviewed verified by ORBi
Tags :
CÉCI : Consortium des Équipements de Calcul Intensif Tier-1 supercomputer
F.R.S.-FNRS - Fonds de la Recherche Scientifique Waalse Gewest EU - European Union EC - European Commission DOE - United States. Department of Energy NSF - National Science Foundation
Funding number :
40003544; 101148906; 2.5020.11
Funding text :
F.G.-O., M.F., and E.B. acknowledge the Fonds de la Recherche Scientifique (FNRS) for financial support, the PDR CHRYSALID Project No. 40003544 and the Consortium des \u00C9quipements de Calcul Intensif (C\u00C9CI), funded by the F.R.S.-FNRS under Grant No. 2.5020.11 and the Tier-1 Lucia supercomputer of the Walloon Region, infrastructure funded by the Walloon Region under the Grant Agreement No. 1910247. F.G.-O. and E.B. also acknowledge support by the European Union's Horizon 2020 research and innovation program under Grant Agreement No. 964931 (TSAR). F.G.O. also acknowledges financial support from MSCA-PF 101148906 funded by the European Union and the Fonds de la Recherche Scientifique (FNRS) through the Grant No. FNRS-CR 1.B.227.25F. The work at West Virginia University was supported by the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences (BES), under Award No. DE-SC0021375. This work used Bridges2 and Expanse at the Pittsburgh Supercomputer and the San Diego Supercomputer Center through allocation DMR140031 from the Advanced Cyberinfrastructure Coordination Ecosystem: Services & Support (ACCESS) program, which National Science Foundation supports Grants No. 2138259, No. 2138286, No. 2138307, No. 2137603, and No. 2138296.
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