Table 1 Dimerisation. Energy difference and summed atomic displacements (ΣDisp.) between the ground statea identified by our method and the metastable configurationb found when relaxing the ideal, undistorted defect structure (i.e., ΔE = Eground − Emetastable). The column ‘Prev. reported?’ indicates whether the identified configuration is only found with our method (‘Previously Unreported’) or had been reported previously by the referenced study.
From: Identifying the ground state structures of point defects in solids
Cation-cation | |||||
|---|---|---|---|---|---|
Defect | Material | Charge | ΔE (eV) | ΣDisp. (Å) | Prev. reported? |
VTe | CdTe | 0 | −0.42 | 6.0 | |
Sbi | Sb2S3 | −3 | −0.46 | 12.8 | Previously Unreported |
Anion-anion | |||||
|---|---|---|---|---|---|
Defect | Material | Charge | ΔE (eV) | ΣDisp. (Å) | Prev. reported? |
VCd | CdTe | 0 | −0.50 | 6.1 | |
VSb,1 | Sb2Se3 | −1 | −0.66 | 8.2 | Previously Unreported |
0 | −0.78 | 8.7 | |||
+1 | −0.84 | 8.9 | |||
+2 | −2.02 | 12.8 | |||
VSb,2 | Sb2Se3 | −1 | −0.80 | 7.2 | Previously Unreported |
0 | −0.91 | 9.0 | |||
+1 | −2.10 | 14.7 | |||
+2 | −2.15 | 16.6 | |||
VSb,1 | Sb2S3 | −1 | −0.80 | 9.9 | Previously Unreported |
0 | −1.03 | 9.0 | |||
+1 | −2.31 | 11.8 | |||
+2 | −2.03 | 24.3 | |||
VSb,2 | Sb2S3 | −1 | −0.99 | 8.9 | Previously Unreported |
0 | −1.10 | 12.2 | |||
+1 | −2.50 | 12.8 | |||
+2 | −2.59 | 21.9 | |||
Si | Sb2S3 | −1 | −0.54 | 9.4 | Previously Unreported |
Oi | In2O3 | 0 | −1.47 | 1.6 | |
+1 | −2.44 | 3.4 | |||
Oi | ZnO | 0 | −1.87 | 4.3 | |
+1 | −2.22 | 3.9 | |||
Oi | a-TiO2 | 0 | −2.23 | 3.1 | |
+1 | −1.99 | 3.2 | |||
