Fig. 2: Two types of supercells representing relaxed interface with 25% mismatch. | npj Computational Materials

Fig. 2: Two types of supercells representing relaxed interface with 25% mismatch.

From: A novel algorithm for circumventing the need to model large supercells of mismatched material interfaces

Fig. 2

Large teal and small blue spheres represent the two atom species. a The rectangular supercell (dashed line) defines the system’s periodicity. b The proposed smaller supercell (dashed line) redefines the periodicity; it is significantly smaller than in a. Grey spheres indicate atoms outside the cell.

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