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. Ab initio quantum-chemical calculations of the spatial and electronic structures of sphalerite (ZnS), pyrite (FeS2) and galena (PbS), using the density functional theory (DFT) local density approximation (LDA) and generalized gradient approximation (GGA), the Hartree–Fock (HF) method and the hybrid functional B3LYP, have been carried out. For galena, the DFT LDA and GGA functionals provided the...
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