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arXiv · 2608.05469

Antiferromagnetic Phases in Zr-Fe-Ge Kagome Systems

Peter Minch·Shiya Chen·Weiyi Xia·Wei-Shen Tee·Yang Sun·Cai-Zhuang Wang·Vladimir Antropov
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Abstract

A wide variety of chemical substitutions in ferromagnetic Kagome systems can lead to diverse magnetic phases with electronic structures suitable for topological or quantum material properties. Here, we study the electronic structure and magnetic orderings using first-principles calculations for the magnetic Kagome compounds ZrFe6Ge6, ZrFe6Ge4, and ZrFe6Ge5. For ZrFe6Ge6, the obtained ground-state magnetic structure is A-type antiferromagnetic (AFM), in agreement with existing experiments. We predicted that the magnetic ground states of ZrFe6Ge4 and ZrFe6Ge5 are collinear A-type bilayer AFM structures with long-period ordering that involves a mix of FM and AFM interlayer orientations. The formation of such long-range magnetic structures appears to be a general feature and is not tied to specific substitutions. The magnetic moments in these systems are largely local and only weakly dependent on the magnetic configuration, with magnitudes in good agreement with available experimental estimates. Neutron scattering experiments, which could provide direct verification of these predictions, are therefore of particular importance.

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Peter Minch, Shiya Chen, Weiyi Xia, Wei-Shen Tee, Yang Sun, Cai-Zhuang Wang, Vladimir Antropov. 2026-08-05. Antiferromagnetic Phases in Zr-Fe-Ge Kagome Systems. https://arxiv.org/abs/2608.05469

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