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Schematic illustration of (a) octahedral interstitial and tetrahedral interstitial, as well as (b) split interstitial at a site and at a site, both along the direction, where indicates the interstitial atom. The large dark spheres represent atoms and the small dark spheres interstitials; whereas the light gray spheres indicate atoms.
(Color) The relaxed defect configurations and local Wannier orbitals of (a) the antisite defect, , where the blue and green spheres represent and atoms, respectively, and (b) the interstitial. The dark red lobes in (a) indicate isolated pairs that are associated with the defect and three neighbor atoms, while the light blue lobes represent orbitals that consist of covalent bonds. The top part of (b) shows the two isolated pairs, each of which belongs to the atoms in configuration, respectively, and the bottom part displays two orbitals between and atoms, where indicates the interstitial.
(Color) The relaxed configurations and local Wannier orbitals of (a) the interstitial, (b) interstitial, and (c) interstitial, where the representation of atoms is the same as that in Fig. 2. The dark red and light blue surfaces in (a) represent isolated pairs associated with the and atoms, respectively, but the light blue lobes at the atom indicates orbitals. The electronic orbitals shown in (b) are strongly delocalized, indicating that the extra electrons are in conduction band. Also, the dark red and light blue surfaces in (c) represent isolated pairs associated with the and atoms, respectively, but the orbitals are illustrated by the purple surfaces.
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