Fig. 6: DFT calculations explaining the origin of a higher transition temperature at the surface. | Nature Communications

Fig. 6: DFT calculations explaining the origin of a higher transition temperature at the surface.

From: Extraordinary phase transition revealed in a van der Waals antiferromagnet

Fig. 6

a exchange pathways for J1, J2, J3 and J6, overlaid on the CrSBr crystal structure. U-dependence of b, TCW c, J1 d, J2, and e, J3 for S1: bulk CrSBr (red), S2: rigid monolayer (orange), S3: fixed ab monolayer (blue) and S4: free monolayer (green). \({\Delta }_{{{\rm{S}}}1\to {{\rm{S}}}2}\): change in TCW and corresponding J from bulk to rigid monolayer. \({\Delta }_{{{\rm{S}}}2\to {{\rm{S}}}3}\): change in TCW and corresponding J from rigid monolayer to fixed ab monolayer.

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