Fig. 7: Density of states of the mirror-symmetric reconstruction of the Σ3(112) GB. | Nature Communications

Fig. 7: Density of states of the mirror-symmetric reconstruction of the Σ3(112) GB.

From: Direct insight into the structure-property relation of interfaces from constrained crystal structure prediction

Fig. 7

We distinguish the contributions to the DOS coming from atoms in the top and bottom bulk layers, and atoms in the interface region. The Fermi energy is set to zero. In the inset we can see the [110] views of the reconstruction patterns. Red atoms indicate single atomic columns, while the orange atom is fivefold coordinated. In the inset we have also plotted the partial charge density corresponding to the DOS energy interval from −0.1 to 0.2 eV.

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