Table 4 Electrostatically-driven reconstructions. Energy difference and summed atomic displacements (ΣDisp.) between the ground state identified by our method and the metastable configurationa found when relaxing the ideal, undistorted defect structure (i.e., ΔE = Eground − Emetastable).

From: Identifying the ground state structures of point defects in solids

Defect

Material

ΔE (eV)

ΣDisp. (Å)

Prev. reported?

\({{{{\rm{Te}}}}}_{{{{\rm{i}}}}}^{-2}\)

CdTe

−0.20

13.0

120

\({{{{\rm{Cd}}}}}_{{{{\rm{i}}}}}^{+2}\)

CdTe

−0.46

5.8

119

\({{{{\rm{Be}}}}}_{{{{\rm{Ce}}}}}^{-2}\) + \({V}_{{{{\rm{O}}}}}^{+2}\)

CeO2

−0.34

19.7

Previously Unreported

  1. aMetastable and ground state structures with bond distance labelling shown in Supplementary Fig. 19.
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