Table 3 Comparison of lattice parameters (in Å) obtained from geometry optimizations of RS, W, and ZB phases

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

a (Å)

RS

W

ZB

DFT (D3)

4.279

3.249

4.572

NNP+Coul (0.75 qe)

4.286

3.252

4.562

Absolute Error

0.007

0.003

0.010

  1. Results from DFT (with D3 dispersion) are compared with those from the NNP+Coul model (effective charge = 0.75 qe).
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