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- W2004387798 abstract "Using the self-consistent Green's-function method, the self-consistent supercell technique, and a modified valence force model, we study the bonding of oxygen to the surrounding gallium atoms in the point defect GaP:O. Norm-conserving Hamann-Schluter-Chiang nonlocal pseudopotentials are used in the self-consistent calculations. Total ground-state energies are obtained for the neutral state of this defect. We calculate a Ga---O bond which is surprisingly weak compared to that inferred from data on the GaO molecule and the ${mathrm{Al}}_{2}$${mathrm{O}}_{3}$ crystal where, as in GaP:O, the oxygen atom is surrounded by four cations. A simple tight-binding model of the electronic structure accounts for the charge distribution found in the Green's-function calculation and makes plausible both the weakness of the bond and its marked softening with electron capture. The calculations imply that capture of a second electron to give ${mathrm{O}}^{ensuremath{-}}$ may weaken the Ga---O bond so much that, as suggested originally by Kukimoto and Henry, a completely different bonding configuration is more stable. The model does suggest that the original symmetric bonding configuration, although not necessarily the lowest-energy one, is, nonetheless stable against small displacements, i.e., metastable. We cite experimental evidence which supports its existence." @default.
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- W2004387798 date "1982-01-15" @default.
- W2004387798 modified "2023-09-28" @default.
- W2004387798 title "Enfeebled oxygen bonding and metastability in GaP:O" @default.
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- W2004387798 doi "https://doi.org/10.1103/physrevb.25.548" @default.
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