Table 2 Total (Ntot) and partial (NGe, NSb, NTe) coordination numbers in liquid Ge2Sb2Te5 at different temperatures, extracted from the vdW-DF2 AIMD trajectories.

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

Temperature

Species

N tot

N Ge

N Sb

N Te

T = 852 K

Ge

4.33

0.31 (3.16)

0.45 (3.26)

3.57 (3.50)

Sb

4.13

0.45 (3.26)

0.59 (3.48)

3.09 (3.50)

Te

3.49

1.43 (3.50)

1.23 (3.50)

0.83 (3.50)

T = 925 K

Ge

4.32

0.36 (3.05)

0.37 (3.24)

3.59 (3.50)

Sb

4.17

0.37 (3.24)

0.86 (3.50)

2.94 (3.50)

Te

3.57

1.43 (3.50)

1.18 (3.50)

0.96 (3.50)

T = 1024 K

Ge

4.36

0.33 (3.05)

0.48 (3.30)

3.55 (3.50)

Sb

4.23

0.48 (3.30)

0.82 (3.50)

2.93 (3.50)

Te

3.66

1.42 (3.50)

1.17 (3.50)

1.06 (3.50)

T = 1250 K

Ge

4.50

0.44 (3.13)

0.67 (3.35)

3.38 (3.50)

Sb

4.33

0.67 (3.35)

0.84 (3.50)

2.82 (3.50)

Te

3.78

1.35 (3.50)

1.13 (3.50)

1.30 (3.50)

  1. The coordination numbers are calculated by integrating the partial gij(r) shown in Figs 2 and S1–3, up to cutoffs corresponding to their first minimum. If gij(r) does not display any minimum up to 3.5 Å (e.g. gTeTe(r)), the cutoff is set to this value. The cutoff values are listed in brackets.
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