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The electronic structure of neutral substitutional 3d transition-metal impurities in an infinite silicon host crystal has been calculated for the first time. The calculation is carried out self-consistently in the local-density-functional formalism to within a high precision. We use nonlocal, first-principles pseudopotentials and the recently developed quasiband crystal-field (QBCF) Green's-function method. The elements of the electronic structure of this system are discussed in detail. Thedoi:10.1103/physrevb.27.1191 fatcat:tunyc2wmvfbdzdsxuw5vopveni