Fig. 1: Summary of MPd5I2 structural motifs, electronic and magnetic structures. | npj 2D Materials and Applications

Fig. 1: Summary of MPd5I2 structural motifs, electronic and magnetic structures.

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

Fig. 1

a Crystal structures of MPd5 motif in the three-atomic-layer slab with increasing distance between slabs as in MPd3 of Pm-3m (221) in Cu3Au-type, MPd5P of P4/mmm (123) and MPd5I2 of I4/mmm (139). The atomic species are shown in different colors and labeled accordingly. b Projected density of states (PDOS) on atomic orbitals of non-magnetic InPd5I2, TiPd5I2, and ferromagnetic (FM) CrPd5I2. c Convex hull energy (Eh) of MPd5I2 and MPd5I (M=Al, Ga, In, Ti, V, Cr, Mn, Fe, Co, and Ni) calculated in density functional theory (DFT) with PBEsol and optB86b exchange-correlation functionals. The ground state magnetic configurations with easy axis are drawn with the listed moment size on the magnetic ions (from V to Ni) and magneto-anisotropy energy (MAE). FM and antiferromagnetic (AF) are shown in red and blue shaded squares, respectively.

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