Fig. 3: A brief workflow and summary of high-throughout DFT calculations. | npj Computational Materials

Fig. 3: A brief workflow and summary of high-throughout DFT calculations.

From: Accelerated discovery of a large family of quaternary chalcogenides with very low lattice thermal conductivity

Fig. 3

a A schematic flowchart of the HT-DFT calculations for the discovery of new AMM′Q3 compounds. b The distribution of 628 predicted stable compounds in the seven structure types. c 570 out of 628 compounds possess finite band gaps. Histogram plot for the DFT-calculated band gaps of these 570 semiconductors.

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