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arXiv · 2409.04632

High-Throughput Search and Prediction of Layered 4f-Materials

Lin Hou·Ying Wai Li·Christopher Lane
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Abstract

The development of multifunctional devices calls for the discovery of new layered materials with novel electronic properties. f-electron systems naturally host a rich set of competing and intertwining phases owning to the presence of strong spin-orbit coupling, electron-electron interactions, and hybridization between itinerant and local electrons. However, very little attention has been devoted to exploring the f-electron family of compounds for new promising layered material candidates. Here, we identify 295 rare earth compounds from across the lanthanide series of elements that exhibit a spectrum of lattice symmetries and electronic properties. In particular, we find metallic compounds and insulating systems with band gaps covering a 0.1 eV to 5.3 eV range which opens new possibilities in infrared quantum sensors, designer photocatalysts, and tunable transistors. The inclusion of 4f-states in a layered system also suggests the possibility of 2D confined heavy-fermion superconductivity and topological semimetals. Our study serves as a springboard to further systematic theoretical investigation of correlation-driven properties of the 4f and other 2D materials composed of heavy elements.

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Lin Hou, Ying Wai Li, Christopher Lane. 2024-09-06. High-Throughput Search and Prediction of Layered 4f-Materials. https://arxiv.org/abs/2409.04632

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