Design and Predict Tetragonal van der Waals Layered Quantum Materials of MPdI (M=Ga, In and 3 Transition Metals)
arXiv:2407.20938 · doi:10.1038/s41699-025-00536-6
Abstract
Quantum materials with stacked van der Waals (vdW) layers hosting non-trivial band structure topology and magnetism have shown many interesting properties. Using high throughput density functional theory calculations, we design and predict tetragonal vdW-layered quantum materials in the MPdI structure (M=Ga, In and 3d transition metals). We show that besides the known AlPdI, the -MPd- structural motif of three-atomic-layer slabs separated by two I layers can accommodate a variety of metal atoms giving arise to topologically non-trivial features and highly tunable magnetic properties in both bulk and single layer 2D structures. Among them, TiPdI and InPdI host a pair of Dirac points and likely an additional strong topological insulator state for the band manifolds just above and below the top valence band, respectively, with their single layers hosting or near quantum spin Hall states. CrPdI is a ferromagnet with a large out-of-plane magneto-anisotropy energy, desirable for rare-earth-free permanent magnets.
arXiv comment31 pages, 11 figures
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