Table 2 Calculated structural properties from different potentials and lattice constants23 and elastic constants24 from experimental measurements
From: An electrostatic spectral neighbor analysis potential for lithium nitride
DFT | eSNAP | Coul–Buck | Exp. | ||
|---|---|---|---|---|---|
Lattice constant (Å) | a | 3.641 | 3.641 | 3.528 | 3.648 |
c | 3.874 | 3.872 | 3.628 | 3.875 | |
Elastic constant (GPa) | c 11 | 123 | 116 | 165 | 114 |
c 33 | 137 | 144 | 193 | 118 | |
c 44 | 17 | 17 | 19 | 17 | |
c 66 | 48 | 39 | 53 | 38 | |
Defect formation energy (eV) | Intra-planar | 0.60 | 0.64 | 0.44 | |
Inter-planar | 0.51 | 0.63 | 0.46 | ||
Defect migration barrier (eV) | Intra-planar (vacancy) | 0.04 | 0.04 | N/A | |
Inter-planar (interstitial) | 0.22 | 0.09 | N/A |
