Table 4 Comparison of relative formation energies (in meV/atom) for RS, W, and ZB phases, with wurtzite (W) taken as the reference

From: Neural network potentials with effective charge separation for non-equilibrium dynamics of ionic solids: a ZnO case study

ΔEf (meV/atom)

RS

W

ZB

DFT (D3)

138.93

0.0

7.04

NNP+Coul (0.75 qe)

122.00

0.0

10.8

Absolute Error

16.93

-

3.76

  1. Values are obtained from geometry-optimized structures. DFT (with D3 dispersion) results are compared with those from the NNP+Coul model (effective charge = 0.75 qe).
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