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- W1984009105 abstract "Experiments reveal that incorporation of substitutional Si in wurtzite AlN up to 6 at. % results in a lattice contraction in the [0001] direction. The contraction is linear and, for higher silicon contents, the lattice parameters remain constant. We investigate the geometric and electronic properties of Al–Si–N compounds with Si content varying from 0 to 9 at. % by means of ab initio simulations based on density functional theory. We demonstrate that charged defects are necessary to support the experimental evidence of a shrinking cell parameter: an ideal Al–Si–N wurtzite structure with delocalized charges would undergo lattice expansion due to Coulomb repulsion upon Si incorporation. Charged defects that act as acceptors and compensate the excess charge coming from Si overcompensate the lattice expansion and therefore promote a lattice contraction." @default.
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- W1984009105 date "2010-02-15" @default.
- W1984009105 modified "2023-09-27" @default.
- W1984009105 title "Role of negatively charged defects in the lattice contraction of Al–Si–N" @default.
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- W1984009105 doi "https://doi.org/10.1063/1.3323093" @default.
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