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• W2023755611 abstract "The hyperfine coupling of the electron spin to the nuclear spins nearby contains information on the local environment such as the chemical composition, distances, or bond angles. A correct interpretation of this information requires a comparison to a theoretical model. In this work, we employ spin-density-functional theory and ab initio pseudopotentials to study how the hyperfine couplings of a Si dangling bond change under systematic variations of the local environment. For our network models, which take the effect of the extended host into account (supercell approach), we show that the hyperfine tensor of the undercoordinated silicon atom is governed by the interplay between $sensuremath{-}p$ hybridization and the degree of localization of the defect state." @default.
• W2023755611 created "2016-06-24" @default.
• W2023755611 creator A5035344059 @default.
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• W2023755611 date "2011-04-22" @default.
• W2023755611 modified "2023-10-01" @default.
• W2023755611 title "Ab initiostudy of electron paramagnetic resonance hyperfine structure of the silicon dangling bond: Role of the local environment" @default.
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• W2023755611 doi "https://doi.org/10.1103/physrevb.83.144110" @default.
• W2023755611 hasPublicationYear "2011" @default.
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