Fig. 2: Schematic representation of our approach, as described in the Methods section, using the neutral cadmium vacancy (\({V}_{{{{\rm{Cd}}}}}^{0}\)) in CdTe as an example.
From: Identifying the ground state structures of point defects in solids
a Structure generation method, with bond distortion and rattle steps. Cd in blue, Te in gold and VCd in black, with the distorted Te neighbours shown in a gold/white. b Relative energy of relaxed structures for \({V}_{{{{\rm{Cd}}}}}^{0}\), for different numbers of distorted defect neighbours and c rattle standard deviations. A localised rattle (where only atoms within 5 Å to the defect are distorted) is also shown (σ = 0.25loc Å). The widest interval of bond distortions leading to the ground state is obtained by distorting two nearest neighbours. Only negative bond distortions are shown since all positive ones yield the metastable `Tetrahedral' configuration.
