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- W1970367031 endingPage "9685" @default.
- W1970367031 startingPage "9674" @default.
- W1970367031 abstract "Hyperfine interactions in the ${P}_{b}$ center (denoted schematically as ${mathrm{Si}}_{3}$?Siensuremath{cdot}) at the Si(111)/${mathrm{SiO}}_{2}$ interface have been studied with use of spin-polarized self-consistent multiple-scattering Xensuremath{alpha} calculations on ${mathrm{Si}}_{22}$${mathrm{H}}_{21}$/${mathrm{Si}}_{6}$${mathrm{O}}_{18}$ ${mathrm{H}}_{6}$ and ${mathrm{Si}}_{22}$${mathrm{H}}_{27}$ cluster models. Our theoretical hyperfine tensor agrees very well with experiment when the trivalent atom Si' is relaxed by a value typical of geometries found for the neutral paramagnetic charge state in semiempirical and ab initio cluster calculations. Spin-polarization effects are found to be very important for a detailed description of the ${P}_{b}$ defect, particularly with respect to the hyperfine couplings at nuclei close to the defect atom. The largest such superhyperfine interaction is produced not by the nearest-neighbor atoms as has commonly been assumed, but by three second-nearest neighbors located below Si' in the bulk c-Si. The isotropic and anisotropic superhyperfine components and the direction of the principal axes predicted by the present calculations have been confirmed by recent ESR experiments." @default.
- W1970367031 created "2016-06-24" @default.
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- W1970367031 date "1988-11-15" @default.
- W1970367031 modified "2023-10-17" @default.
- W1970367031 title "Hyperfine interactions in cluster models of the<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow><mml:mi>P</mml:mi></mml:mrow><mml:mrow><mml:mi>b</mml:mi></mml:mrow></mml:msub></mml:mrow></mml:math>defect center" @default.
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- W1970367031 doi "https://doi.org/10.1103/physrevb.38.9674" @default.
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