Fig. 1: Potential energy surface for the neutral cadmium vacancy in CdTe, illustrating the global minimum (Te dimer) and local minima (Bipolaron and Tetrahedral configurations). | npj Computational Materials

Fig. 1: Potential energy surface for the neutral cadmium vacancy in CdTe, illustrating the global minimum (Te dimer) and local minima (Bipolaron and Tetrahedral configurations).

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

Fig. 1

A standard optimisation from the initial, high-symmetry configuration (black star) gets trapped in the metastable Tetrahedral configuration. Adapted from Matter, I. Mosquera-Lois and S.R. Kavanagh, In Search of Hidden Defects (2021) with permission from Elsevier.

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