POUCHARD, Michel; DOUMERC, Jean-Pierre; VILLESUZANNE, Antoine

doi:10.1021/ic801031y

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POUCHARD, Michel
Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]

DOUMERC, Jean-Pierre
Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]

VILLESUZANNE, Antoine
Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]

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Inorganic Chemistry. 2008, vol. 47, n° 19, p. 8487-8497

American Chemical Society

Résumé en anglais

A chemical bonding approach based on tight-binding cluster and band calculations, taking into account on-site Coulomb repulsion (Hubbard U parameter) to differentiate doubly and singly occupied states, was applied to high-TC superconducting cuprates and related compounds. This work provides rational insight and explanations for issues such as (i) the actual oxidation number CuI+ for formally trivalent copper in oxides such as La2Li1/2Cu1/2O4, (ii) the dominant oxygen character of the doping holes in (CuO2)n− planes, (iii) the Mott−Hubbard character of the insulator-to-metal transition triggered by hole doping, leading to an oxygen-to-copper charge transfer of avalanche type, (iv) the occurrence of an excitonic phase with anisotropic Frenkel-type excitons, (v) the role of Coulomb interactions between excitons and between doping holes and their exciton surroundings, and (vi) the on-time pairing of doping holes by means of an “excitonic glue”.< Réduire

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Cuprates

High-Tc

Copper

Charge transfer

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Status of trivalent copper and charge-transfer excitons in high-Tc cuprates

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