Figure 4: Normalized total BADs and BADs resolved over different central atoms obtained from the vdW-DF2 AIMD simulations for temperatures between 850 K and 1250 K. | Scientific Reports

Figure 4: Normalized total BADs and BADs resolved over different central atoms obtained from the vdW-DF2 AIMD simulations for temperatures between 850 K and 1250 K.

From: Structural, electronic and kinetic properties of the phase-change material Ge2Sb2Te5 in the liquid state

Figure 4

As temperature rises, the Ge-, Sb-, and Te-centered distributions broaden to a similar extent. Furthermore, the main peak of the Ge-resolved BADs shifts towards 90°. For an overview of the contributions to the BADs from different bond pairs, see Figs S4–7.

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