Issue 22, 2024

Towards an information-based theory of structure

Abstract

We call for a theory of the particle-scale structure of materials that is based on the general notion of information rather than its special case of symmetry. An inherent limitation to the symmetry-based understanding of structure is described. The rapid decay in interaction strength with interparticle distance is used to argue for the representability of a system locally through the neighbourhoods of its constituent particles. The extracopularity coefficient E is presented as a local quantifier of information and compared to point group order |G|, a local quantifier of symmetry. The former is found to have nearly double the resolution of the latter for a set of commonly encountered coordination geometries. A proof is given for the generality of extracopularity over point symmetry. Some practical challenges and future perspectives are discussed.

Graphical abstract: Towards an information-based theory of structure

Article information

Article type
Focus
Submitted
12 رمضان 1445
Accepted
12 صفر 1446
First published
08 ربيع الأول 1446

Mater. Horiz., 2024,11, 5464-5469

Towards an information-based theory of structure

G. D. Hibbard and J. Çamkıran, Mater. Horiz., 2024, 11, 5464 DOI: 10.1039/D4MH00332B

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