Can simple exchange heuristics guide us in predicting magnetic properties of solids?

2025/08/14 by Katharina Ueltzen, Aakash Ashok Naik, Christina Ertural +2 · 1 voice · 1 citation
Materials Science · #Magnetic Properties and Applications

paper · pdf · doi:10.26434/chemrxiv-2025-xj84d

Abstract

A popular heuristic derived from the Kanamori-Goodenough-Anderson rules of superexchange connects bond angles and magnetism in certain transition metal compounds. We evaluate the fulfillment of this heuristic on databases of magnetic structures. The heuristic is partly satisfied in magnetic structures from experiment, and exceptions can be rationalized. We further show that incorporating this heuristic into machine learning models for magnetism improves the prediction.

Cited by

• Transfer learning of GW Bethe-Salpeter equation excitation energies. [europepmc]

Discussions

• Interested in predicting magnetism in transition metal compounds? We have written a paper on how to use exchange heuristics in such models. We also show limits of current theoretical approaches. Pleas [bsky, 18 points, 1 comments]

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