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Wannier orbitals and bonding properties of interstitial and antisite defects in
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10.1063/1.1827932
/content/aip/journal/apl/85/23/10.1063/1.1827932
http://aip.metastore.ingenta.com/content/aip/journal/apl/85/23/10.1063/1.1827932
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

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.

Image of FIG. 2.
FIG. 2.

(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.

Image of FIG. 3.
FIG. 3.

(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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/content/aip/journal/apl/85/23/10.1063/1.1827932
2004-12-08
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Wannier orbitals and bonding properties of interstitial and antisite defects in GaN
http://aip.metastore.ingenta.com/content/aip/journal/apl/85/23/10.1063/1.1827932
10.1063/1.1827932
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