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- W2123298757 abstract "We have performed first-principles calculations for crystalline oligomers of poly(para-phenylene) in the framework of density functional theory. The band structure of the 2-, 3-and 4-unit oligomer is determined. The band gap as a function of chain length excellently reproduces the experimental findings. Additionally we have studied the effects when generalized gradient corrections (GGA) are applied instead of the local-density approximation (LDA) for exchangeand correlation effects." @default.
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- W2123298757 date "1999-05-01" @default.
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- W2123298757 title "Electronic properties of ppp-oligomers investigated from first-principles" @default.
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- W2123298757 doi "https://doi.org/10.1016/s0379-6779(98)01105-9" @default.
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