Table 4 Comparative analysis of defect formation energies in silicon crystals and silica polymorphs using DFT, MTP, and ReaxFF results
From: A unified moment tensor potential for silicon, oxygen, and silica
DFT | MTP | ReaxFF | |
|---|---|---|---|
Si-V | 3.7 | 2.3 | 3.0 |
Si-V2 | 5.5 | 3.7 | 6.7 |
Si-I2 | 2.9 | 3.0 | 1.9 |
Si-I3 | 2.1 | 2.5 | 2.1 |
Si-I4C1 | 2.2 | 2.5 | 2.0 |
Si-I4C2 | 2.1 | 2.4 | 1.1 |
α-AQ | 6.1 | 5.8 | 6.6 |
β-BQ | 5.4 | 5.8 | 5.1 |
α-AC | 5.1 | 5.1 | 4.9 |
α-AT | 5.0 | 4.8 | 1.3 |
KE | 5.2 | 5.7 | 0.5 |
CO | 5.40 | 6.20 | 4.4 |
CO | 5.9 | 6.78 | 4.3 |
MO | 5.2 | 5.8 | 5.5 |
SE | 6.2 | 4.3 | 0.9 |
ST | 6.2 | 5.3 | 2.3 |
RRMSE (%) | 4.5 | 12.0 |
