Search and Structural Featurization of Magnetically Frustrated Kagom\'e Lattices

TL;DR

This study systematically searches and analyzes nearly 40,000 inorganic solids to identify kagomé lattice materials, classifies their structural types, and uses computational methods to predict magnetic behaviors, rediscovering known compounds and proposing new candidates.

Contribution

The paper introduces a large-scale search and classification of kagomé lattice materials and applies density functional theory to predict their magnetic properties, including novel candidate materials.

Findings

Identified ~500 kagomé lattice materials from a database.

Successfully predicted magnetic behaviors, including antiferromagnetism.

Discovered three unexplored materials with potential magnetic properties.

Abstract

We have searched nearly 40,000 inorganic solids in the Inorganic Crystal Structural Database to identify compounds containing a transition metal or rare earth kagom\'e sublattice, a geometrically magnetically frustrated lattice, ultimately identifying $\sim$500 materials. A broad analysis of the chemical and structural trends of these materials shows three types of kagom\'e sheet stacking and several classes of magnetic complexity. Following the search and classification, we rapidly screen the magnetic properties of a subset of the materials using density functional theory to eliminate those that are unlikely to exhibit magnetic frustration. From the results of our computational screening, we rediscover six materials that have previously been explored for their low temperature magnetic behavior, albeit showing symmetry breaking distortions, spin glass behavior, or magnetic ordering. However, all are materials with antiferromagnetic behavior, which we correctly predict. Finally, we also report three materials that appear to be unexplored for their magnetic properties.