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• W2092172372 abstract "Using first-principles calculations for divacancy defects in $3Censuremath{-}$ and $4Hensuremath{-}mathrm{SiC},$ we determine their formation energies and stability, their ionization levels, and relaxed geometries (symmetry point groups) for neutral as well as for charged states. For $4Hensuremath{-}mathrm{SiC}$ all four possible nearest-neighbor divacancy configurations are considered. We find not only a remarkable high binding energy of about $4 mathrm{eV},$ but also a strong site dependence (cubic or hexagonal lattice sites) of the formation energies. Applying a Madelung-type correction to deal with the electrostatic interactions between charged supercells, our results indicate a negative-$U$ behavior at ${E}_{mathrm{V}}+0.7 mathrm{eV}$ between the charge states $1+/1ensuremath{-}$ only for nearest-neighbor divacancies on different lattice sites (mixed cubic and hexagonal) in $4Hensuremath{-}mathrm{SiC},$ but not for all the other cases (pure cubic or pure hexagonal) in $4Hensuremath{-}$ or for the cubic divacancy in $3Censuremath{-}mathrm{SiC}.$" @default.
• W2092172372 created "2016-06-24" @default.
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• W2092172372 date "2002-01-30" @default.
• W2092172372 modified "2023-09-27" @default.
• W2092172372 title "Divacancy in<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mn>3</mml:mn><mml:mi>C</mml:mi><mml:mo>−</mml:mo></mml:math>and<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mn>4</mml:mn><mml:mi>H</mml:mi><mml:mo>−</mml:mo><mml:mi mathvariant=normal>SiC</mml:mi><mml:mo>:</mml:mo></mml:math>An extremely stable defect" @default.
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• W2092172372 doi "https://doi.org/10.1103/physrevb.65.085202" @default.
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