Fig. 1: High-throughput and screening workflows. | npj Computational Materials

Fig. 1: High-throughput and screening workflows.

From: High throughput discovery of 2D ferromagnetic and multiferroic transition metal oxyhalides and nitrogen halides

Fig. 1

a Schematic diagram of TMBX monolayer structure, where the blue, red and yellow balls are transition metal, oxygen or nitrogen groups and halogen atoms, respectively. J1, J2, and J3 are the spin exchange interactions. b Workflow diagram of high-throughput calculation and the screening of magnetic/multiferroic materials. c The phase diagram of ferromagnetic (FM), antiferromagnetic (AFM) and non-magnetic (NM) monolayers. Red, gold, and dark cyan squares represent FM, AFM, and NM, respectively. The white square represents unstable systems. The inserted diamond marker represent that they are semiconductors. d The number of paraelectric (PE), ferroelectric (FE) and antiferroelectric (AFE) structures. The arrow corresponds to the in-plane polar displacement.

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