Design and predict tetragonal van der Waals layered quantum materials of MPd₅I₂ (M=Ga, In and 3d transition metals)

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 MPd₅I₂ structure (M=Ga, In and 3d transition metals). We show that besides the known AlPd₅I₂, the -MPd₅- 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, TiPd₅I₂ and InPd₅I₂ 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. CrPd₅I₂ is a ferromagnet with a large out-of-plane magneto-anisotropy energy, desirable for rare-earth-free permanent magnets.. Authors: Nepal, Niraj K. [Ames Laboratory (AMES), Ames, IA (United States)]; Slade, Tyler J. [Ames Laboratory (AMES), Ames, IA (United States)]; Blawat, Joanna M. [Los Alamos National Laboratory (LANL), Los Alamos, NM (United States). National High Magnetic Field Laboratory (MagLab)] (ORCID:0000000277580272); Eaton, Andrew [Iowa State University, Ames, IA (United States)]; Palmstrom, Johanna C. [Los Alamos National Laboratory (LANL), Los Alamos, NM (United States). National High Magnetic Field Laboratory (MagLab)]. DOE Contract: 89233218CNA000001; AC02-07CH11358. Subjects: 36 MATERIALS SCIENCE; High Magnetic Field Science