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arXiv 2103.06187cond-mat.mtrl-sci
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Search and Structural Featurization of Magnetically Frustrated Kagomé Lattices

Vanessa Meschke, Prashun Gorai, Vladan Stevanović, Eric S. Toberer

英文摘要:

We have searched nearly 40,000 inorganic solids in the Inorganic Crystal Structural Database to identify compounds containing a transition metal or rare earth kagomé 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 kagomé 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.

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